converted also common to new format

parent 23f03b44
This diff is collapsed.
......@@ -28,7 +28,7 @@
{
"description": "DFT+U-orbital setting: value J (exchange interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_J",
"name": "dft_plus_u_orbital_j",
"shape": [],
"superNames": [
"energy_value",
......@@ -47,7 +47,7 @@
{
"description": "DFT+U-orbital setting: value U_{effective} (U-J), if implementation uses it",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_U_effective",
"name": "dft_plus_u_orbital_u_effective",
"shape": [],
"superNames": [
"energy_value",
......@@ -57,7 +57,7 @@
{
"description": "DFT+U-orbital setting: value U (on-site Coulomb interaction)",
"dtypeStr": "f",
"name": "dft_plus_u_orbital_U",
"name": "dft_plus_u_orbital_u",
"shape": [],
"superNames": [
"energy_value",
......@@ -76,11 +76,11 @@
{
"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).",
"dtypeStr": "f",
"name": "energy_C_mGGA",
"name": "energy_c_mgga",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_C"
"energy_type_c"
],
"units": "J"
},
......@@ -171,7 +171,7 @@
{
"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.",
"dtypeStr": "f",
"name": "energy_X_mGGA_scaled",
"name": "energy_x_mgga_scaled",
"repeats": false,
"shape": [],
"superNames": [
......@@ -183,11 +183,11 @@
{
"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).",
"dtypeStr": "f",
"name": "energy_X_mGGA",
"name": "energy_x_mgga",
"repeats": false,
"shape": [],
"superNames": [
"energy_type_X"
"energy_type_x"
],
"units": "J"
},
......@@ -411,7 +411,7 @@
{
"description": "Model used to calculate the dinamically-screened Coulomb potential: 'rpa' - Full-frequency random-phase approximation; 'ppm' - Godby-Needs plasmon-pole model Godby and Needs, Phys. Rev. Lett. 62, 1169 (1989); 'ppm_hl' - Hybertsen and Louie, Phys. Rev. B 34, 5390 (1986); 'ppm_lh' - von der Linden and P. Horsh, Phys. Rev. B 37, 8351 (1988); 'ppm_fe' - Farid and Engel, Phys. Rev. B 47,15931 (1993); 'cdm' - Contour deformation method, Phys. Rev. B 67, 155208 (2003).)",
"dtypeStr": "C",
"name": "gw_screened_Coulomb",
"name": "gw_screened_coulomb",
"shape": [],
"superNames": [
"section_method"
......@@ -483,7 +483,7 @@
"units": "J"
},
{
"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": "gw_starting_point",
"shape": [],
......@@ -526,14 +526,26 @@
{
"description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
"dtypeStr": "r",
"name": "mapping_section_method_basis_set_atom_centered",
"name": "method_basis_set_to_atom_centered_ref",
"referencedSections": [
"section_method_atom_kind",
"section_basis_set_atom_centered"
],
"shape": [
"number_of_basis_sets_atom_centered",
2
"number_of_basis_sets_atom_centered"
],
"superNames": [
"section_method_basis_set"
]
},
{
"description": "Reference to an atom-centered basis set defined in section_basis_set_atom_centered and to the atom kind as defined in section_method_atom_kind.",
"dtypeStr": "r",
"name": "method_basis_set_to_atom_kind_ref",
"referencedSections": [
"section_method_atom_kind"
],
"shape": [
"number_of_basis_sets_atom_centered"
],
"superNames": [
"section_method_basis_set"
......@@ -715,7 +727,7 @@
{
"description": "angular basis L",
"dtypeStr": "i",
"name": "soap_angular_basis_L",
"name": "soap_angular_basis_l",
"repeats": false,
"shape": [],
"superNames": [
......
{
"metadict_name":"common",
"metadict_description":"Common meta info, not specific to any code",
"metadict_version":"0.1",
"metadict_require":[{
"metadict_required_name":"../public.nomadmetainfo.json"
}]
}
{
"meta_name":"atom_charge",
"meta_type":"type-value",
"meta_description":"Charge of the atom type.",
"meta_parent_section":"section_atom",
"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.",
"meta_parent_section":"section_molecule_type",
"meta_abstract_types":[
"settings_atom_in_molecule"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms_in_molecule"
}],
"meta_units":"C"
}
{
"meta_name":"atom_in_molecule_name",
"meta_type":"type-value",
"meta_description":[
"(deprecated) Name (label) of each atom in the ",
"molecule."],
"meta_parent_section":"section_molecule_type",
"meta_abstract_types":[
"settings_atom_in_molecule"],
"meta_data_type":"string",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_atoms_in_molecule"
}]
}
{
"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":[{
"meta_dimension_symbolic":"number_of_atoms_in_molecule"
}],
"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"
},{
"meta_dimension_fixed":2
}]
}
{
"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 ",
"last number_of_topology_atoms."],
"meta_parent_section":"section_constraint",
"meta_abstract_types":[
"settings_constraint"],
"meta_data_type":"int",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_constraints"
},{
"meta_dimension_symbolic":"number_of_atoms_per_constraint"
}]
}
{
"meta_name":"constraint_kind",
"meta_type":"type-value",
"meta_description":[
"Short and unique name for this constraint type. Valid names are described in ",
"the [constraint\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-met",
"a-info/wikis/metainfo/constraint-kind)."],
"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 ",
"on it."],
"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). ",
"Valid names are described in the [dft\\_plus\\_u\\_functional wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-p",
"lus-u-functional)."],
"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', ",
"..."],
"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 ",
"interaction)"],
"meta_parent_section":"section_dft_plus_u_orbital",
"meta_abstract_types":[
"energy_value"],
"meta_data_type":"float"
}
{
"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 ",
"numbers. Valid names are described in the [dft\\_plus\\_u\\_projection\\_type wiki ",
"page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/dft-p",
"lus-u-projection-type)."],
"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":[
"energy_type_reference"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
}],
"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":[
"energy_type_reference",
"scf_info"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
}],
"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":[{
"meta_dimension_symbolic":"number_of_spin_channels"
}],
"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":[
"energy_type_reference",
"scf_info"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
}],
"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":[
"energy_type_reference"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
}],
"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":[
"energy_type_reference",
"scf_info"],
"meta_data_type":"float",
"meta_dimension":[{
"meta_dimension_symbolic":"number_of_spin_channels"
}],
"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"
}]
}
{
"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"
}