converted also common to new format

parent 23f03b44
{
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"metadict_require":[{
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"meta_type":"type-value",
"meta_description":"Charge of the atom type.",
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"meta_data_type":"float",
"meta_units":"C"
},{
"meta_name":"atom_in_molecule_charge",
"meta_type":"type-value",
"meta_description":"(deprecated) Charge of each atom in the molecule.",
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"meta_abstract_types":[
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"meta_data_type":"float",
"meta_dimension":[{
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"meta_units":"C"
},{
"meta_name":"atom_in_molecule_name",
"meta_type":"type-value",
"meta_description":[
"(deprecated) Name (label) of each atom in the ",
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"meta_parent_section":"section_molecule_type",
"meta_abstract_types":[
"settings_atom_in_molecule"],
"meta_data_type":"string",
"meta_dimension":[{
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},{
"meta_name":"atom_in_molecule_to_atom_type_ref",
"meta_type":"type-value",
"meta_description":[
"(deprecated) Reference to the atom type of each atom in the ",
"molecule."],
"meta_parent_section":"section_molecule_type",
"meta_abstract_types":[
"settings_atom_in_molecule"],
"meta_data_type":"reference",
"meta_dimension":[{
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"meta_referenced_section":"section_atom_type"
},{
"meta_name":"atom_mass",
"meta_type":"type-value",
"meta_description":"Mass of the atom type.",
"meta_parent_section":"section_atom",
"meta_data_type":"float",
"meta_units":"kg"
},{
"meta_name":"atom_name",
"meta_type":"type-value",
"meta_description":"Name (label) of the atom type.",
"meta_parent_section":"section_atom",
"meta_data_type":"string"
},{
"meta_name":"atom_number",
"meta_type":"type-value",
"meta_description":"Atomic number Z of the atom.",
"meta_parent_section":"section_atom",
"meta_data_type":"int"
},{
"meta_name":"atom_species",
"meta_type":"type-value",
"meta_description":[
"Species of the atom (normally the atomic number Z, 0 or negative for ",
"unidentifed species or particles that are not ",
"atoms."],
"meta_parent_section":"section_topology",
"meta_abstract_types":[
"derived_quantity"],
"meta_data_type":"int",
"meta_repeats":true
},{
"meta_name":"atom_to_molecule",
"meta_type":"type-value",
"meta_description":[
"(deprecated) Table mapping atom to molecules: the first column is the index of ",
"the molecule and the second column the index of the atom, signifying that the ",
"atom in the second column belongs to the molecule in the first column in the ",
"same row."],
"meta_parent_section":"section_topology",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_topology_atoms"
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},{
"meta_name":"atom_type_charge",
"meta_type":"type-value",
"meta_description":"(deprecated) Charge of the atom type.",
"meta_parent_section":"section_atom_type",
"meta_data_type":"float",
"meta_units":"C"
},{
"meta_name":"atom_type_mass",
"meta_type":"type-value",
"meta_description":"(deprecated) Mass of the atom type.",
"meta_parent_section":"section_atom_type",
"meta_data_type":"float",
"meta_units":"kg"
},{
"meta_name":"atom_type_name",
"meta_type":"type-value",
"meta_description":"(deprecated) Name (label) of the atom type.",
"meta_parent_section":"section_atom_type",
"meta_data_type":"string"
},{
"meta_name":"constraint_atoms",
"meta_type":"type-value",
"meta_description":[
"List of the indexes involved in this constraint. The fist atom has index 1, the ",
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"meta_parent_section":"section_constraint",
"meta_abstract_types":[
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"meta_data_type":"int",
"meta_dimension":[{
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},{
"meta_dimension_symbolic":"number_of_atoms_per_constraint"
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},{
"meta_name":"constraint_kind",
"meta_type":"type-value",
"meta_description":[
"Short and unique name for this constraint type. Valid names are described in ",
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"meta_parent_section":"section_constraint",
"meta_abstract_types":[
"settings_constraint"],
"meta_data_type":"string"
},{
"meta_name":"constraint_parameters",
"meta_type":"type-value",
"meta_description":[
"Explicit constraint parameters for this kind of constraint (depending on the ",
"constraint type, some might be given implicitly through other ",
"means)."],
"meta_parent_section":"section_constraint",
"meta_abstract_types":[
"settings_constraint"],
"meta_data_type":"json"
},{
"meta_name":"constraint_to_topology_group_ref",
"meta_type":"type-value",
"meta_description":[
"Reference to the topological group of atoms which is used to define contraint ",
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"meta_parent_section":"section_constraint",
"meta_abstract_types":[
"settings_constraint"],
"meta_data_type":"reference",
"meta_referenced_section":"section_group"
},{
"meta_name":"dft_plus_u_functional",
"meta_type":"type-value",
"meta_description":[
"Type of DFT+U functional (such as DFT/DFT+U double-counting compensation). ",
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"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"dft_plus_u_orbital_atom",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: atom index (references index of ",
"atom_labels/atom_positions)"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_data_type":"int"
},{
"meta_name":"dft_plus_u_orbital_j",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: value J (exchange ",
"interaction)"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
"energy_value"],
"meta_data_type":"float"
},{
"meta_name":"dft_plus_u_orbital_label",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: orbital label (normally (n,l)), notation: '3d', '4f', ",
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"meta_parent_section":"section_dft_plus_u_orbital",
"meta_data_type":"string"
},{
"meta_name":"dft_plus_u_orbital_u",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: value U (on-site Coulomb ",
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"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
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"meta_data_type":"float"
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"meta_name":"dft_plus_u_orbital_u_effective",
"meta_type":"type-value",
"meta_description":[
"DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses ",
"it"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
"energy_value"],
"meta_data_type":"float"
},{
"meta_name":"dft_plus_u_projection_type",
"meta_type":"type-value",
"meta_description":[
"DFT+U: Type of orbitals used for projection in order to calculate occupation ",
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"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"energy_c_mgga",
"meta_type":"type-value",
"meta_description":[
"Component of the correlation (C) energy at the GGA (or MetaGGA) level using the ",
"self-consistent density of the target XC functional (full unscaled value, i.e., ",
"not scaled due to exact-exchange mixing)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_type_c"],
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"energy_reference_fermi",
"meta_type":"type-value",
"meta_description":[
"Fermi energy (separates occupied from unoccupied single-particle states in ",
"metals)"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
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"meta_data_type":"float",
"meta_dimension":[{
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"meta_units":"J"
},{
"meta_name":"energy_reference_fermi_iteration",
"meta_type":"type-value",
"meta_description":[
"Fermi energy (separates occupied from unoccupied single-particle states in ",
"metals) during the self-consistent field (SCF) ",
"iterations."],
"meta_parent_section":"section_scf_iteration",
"meta_abstract_types":[
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"scf_info"],
"meta_data_type":"float",
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}],
"meta_units":"J"
},{
"meta_name":"energy_reference_highest_occupied",
"meta_type":"type-value",
"meta_description":[
"Highest occupied single-particle state energy (in insulators or HOMO energy in ",
"finite systems)"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_type_reference"],
"meta_data_type":"float",
"meta_dimension":[{
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}],
"meta_units":"J"
},{
"meta_name":"energy_reference_highest_occupied_iteration",
"meta_type":"type-value",
"meta_description":[
"Highest occupied single-particle state energy (in insulators or HOMO energy in ",
"finite systems) during the self-consistent field (SCF) ",
"iterations."],
"meta_parent_section":"section_scf_iteration",
"meta_abstract_types":[
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"scf_info"],
"meta_data_type":"float",
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"meta_units":"J"
},{
"meta_name":"energy_reference_lowest_unoccupied",
"meta_type":"type-value",
"meta_description":[
"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in ",
"finite systems)"],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
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"meta_data_type":"float",
"meta_dimension":[{
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"meta_units":"J"
},{
"meta_name":"energy_reference_lowest_unoccupied_iteration",
"meta_type":"type-value",
"meta_description":[
"Lowest unoccupied single-particle state energy (in insulators or LUMO energy in ",
"finite systems) during the self-consistent field (SCF) ",
"iterations."],
"meta_parent_section":"section_scf_iteration",
"meta_abstract_types":[
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"scf_info"],
"meta_data_type":"float",
"meta_dimension":[{
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"meta_units":"J"
},{
"meta_name":"energy_x_mgga",
"meta_type":"type-value",
"meta_description":[
"Component of the exchange (X) energy at the GGA (or MetaGGA) level using the ",
"self consistent density of the target functional (full unscaled value, i.e., ",
"not scaled due to exact-exchange mixing)."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_type_x"],
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"energy_x_mgga_scaled",
"meta_type":"type-value",
"meta_description":[
"Component of the exchange (X) energy at the GGA (or MetaGGA) level, using the ",
"self consistent density of the target functional, scaled accordingly to the ",
"mixing parameter."],
"meta_parent_section":"section_single_configuration_calculation",
"meta_abstract_types":[
"energy_component"],
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"excitation_energies",
"meta_type":"type-value",
"meta_description":"Excitation energies.",
"meta_parent_section":"section_excited_states",
"meta_abstract_types":[
"energy_value"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_excited_states"
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},{
"meta_name":"group_atoms",
"meta_type":"type-value",
"meta_description":[
"List of the indexes involved in this group. The fist atom has index 1, the last ",
"number_of_topology_atoms."],
"meta_parent_section":"section_group",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_groups"
},{
"meta_dimension_symbolic":"number_of_atoms_per_group"
}]
},{
"meta_name":"group_kind",
"meta_type":"type-value",
"meta_description":[
"Short and unique name for this group type. Valid names are described in the ",
"[group\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wi",
"kis/metainfo/group-kind)."],
"meta_parent_section":"section_group",
"meta_data_type":"string"
},{
"meta_name":"gw_bare_coulomb_cutofftype",
"meta_type":"type-value",
"meta_description":[
"Cutoff type for the calculation of the bare Coulomb potential: none, 0d, 1d, ",
"2d. See Rozzi et al., PRB 73, 205119 (2006)"],
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"gw_bare_coulomb_gmax",
"meta_type":"type-value",
"meta_description":[
"Maximum G for the pw basis for the Coulomb ",
"potential."],
"meta_parent_section":"section_method",
"meta_data_type":"float",
"meta_units":"m^-1"
},{
"meta_name":"gw_basis_set",
"meta_type":"type-value",
"meta_description":[
"Auxillary basis set used for non-local operators: mixed - mixed basis set, ",
"Kotani and Schilfgaarde, Solid State Comm. 121, 461 ",
"(2002)."],
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"gw_core_treatment",
"meta_type":"type-value",
"meta_description":[
"It specifies whether the core states are treated in the GW calculation: all - ",
"All electron calculation; val - Valence electron only calculation; vab - Core ",
"electrons are excluded from the mixed product basis; xal - All electron ",
"treatment of the exchange self-energy only"],
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"gw_fermi_energy",
"meta_type":"type-value",
"meta_description":"GW Fermi energy",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"gw_frequency_grid_type",
"meta_type":"type-value",
"meta_description":[
"Frequency integration grid type for the correlational self energy: 'eqdis' - ",
"equidistant frequencies from 0 to freqmax; 'gaulag' - Gauss-Laguerre quadrature ",
"from 0 to infinity; 'gauleg' - Gauss-Legendre quadrature from 0 to freqmax; ",
"'gaule2' (default) - double Gauss-Legendre quadrature from 0 to freqmax and ",
"from freqmax to infinity."],
"meta_parent_section":"section_method",
"meta_data_type":"string"
},{
"meta_name":"gw_frequency_number",
"meta_type":"type-value",
"meta_description":[
"Number referring to the frequency used in the calculation of the self ",
"energy."],
"meta_parent_section":"section_method",
"meta_data_type":"int",
"meta_repeats":true
},{
"meta_name":"gw_frequency_values",
"meta_type":"type-value",
"meta_description":[
"Values of the frequency used in the calculation of the self ",
"energy."],
"meta_parent_section":"section_method",
"meta_data_type":"float",
"meta_repeats":true,
"meta_units":"J"
},{
"meta_name":"gw_frequency_weights",
"meta_type":"type-value",
"meta_description":[
"Weights of the frequency used in the calculation of the self ",
"energy."],
"meta_parent_section":"section_method",
"meta_data_type":"float",
"meta_repeats":true
},{
"meta_name":"gw_fundamental_gap",
"meta_type":"type-value",
"meta_description":"GW fundamental band gap",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"gw_max_frequency",
"meta_type":"type-value",
"meta_description":[
"Maximum frequency for the calculation of the self ",
"energy."],
"meta_parent_section":"section_method",
"meta_data_type":"float"
},{
"meta_name":"gw_mixed_basis_gmax",
"meta_type":"type-value",
"meta_description":[
"Cut-off parameter for the truncation of the expansion of the plane waves in the ",
"interstitial region."],
"meta_parent_section":"section_method",
"meta_data_type":"float",
"meta_units":"m^-1"
},{
"meta_name":"gw_mixed_basis_lmax",
"meta_type":"type-value",
"meta_description":[
"Maximum l value used for the radial functions within the ",
"muffin-tin."],
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"gw_mixed_basis_tolerance",
"meta_type":"type-value",
"meta_description":[
"Eigenvalue threshold below which the egenvectors are discarded in the ",
"construction of the radial basis set."],
"meta_parent_section":"section_method",
"meta_data_type":"float"
},{
"meta_name":"gw_ngridq",
"meta_type":"type-value",
"meta_description":"k/q-point grid size used in the GW calculation.",
"meta_parent_section":"section_method",
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_fixed":3
}]
},{
"meta_name":"gw_number_of_frequencies",
"meta_type":"type-value",
"meta_description":[
"Number of frequency points used in the calculation of the self ",
"energy."],
"meta_parent_section":"section_method",
"meta_data_type":"int"
},{
"meta_name":"gw_optical_gap",
"meta_type":"type-value",
"meta_description":"GW optical band gap",
"meta_parent_section":"section_single_configuration_calculation",
"meta_data_type":"float",
"meta_units":"J"
},{
"meta_name":"gw_polarizability_number_of_empty_states",
"meta_type":"type-dimension",
"meta_description":[
"Number of empty states used to compute the polarizability ",
"P"],
"meta_parent_section":"section_method"
},{
"meta_name":"gw_qp_equation_treatment",
"meta_type":"type-value",