Skip to content

GitLab

nomad-meta-info
nomad-meta-info

Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit 8609f250 authored by Mohamed, Fawzi Roberto (fawzi)'s avatar Mohamed, Fawzi Roberto (fawzi)
Browse files
Options

converted also common to new format

parent 23f03b44
Expand all Hide whitespace changes
Inline Side-by-side
Showing with 3064 additions and 15 deletions
meta_info/meta_dictionary/common.meta_dictionary.json 0 → 100644
View file @ 8609f250
This diff is collapsed.
meta_info/nomad_meta_info/common.nomadmetainfo.json
View file @ 8609f250
......@@ -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": [
......
meta_info_exploded/common.meta_dictionary/_.meta_dictionary.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_charge.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_in_molecule_charge.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_in_molecule_name.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_in_molecule_to_atom_type_ref.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_mass.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_name.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_number.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_species.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_to_molecule.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_type_charge.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_type_mass.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/atom_type_name.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/constraint_atoms.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/constraint_kind.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/constraint_parameters.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/constraint_to_topology_group_ref.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_functional.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_orbital_atom.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_orbital_j.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_orbital_label.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_orbital_u_effective.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/dft_plus_u_projection_type.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_c_mgga.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_reference_fermi.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_reference_fermi_iteration.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_reference_highest_occupied.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_reference_highest_occupied_iteration.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_reference_lowest_unoccupied.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_reference_lowest_unoccupied_iteration.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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_info_exploded/common.meta_dictionary/energy_x_mgga.meta_info_entry.json 0 → 100644
View file @ 8609f250
{
"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 ",