common.nomadmetainfo.json 19.2 KB
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{
  "type": "nomad_meta_info_1_0",
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  "description": "Common meta info, not specific to any code",
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  "dependencies": [ {
      "relativePath": "public.nomadmetainfo.json"
    }],
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  "metaInfos": [ {
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      "description": "Charge of each atom in the molecule.",
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      "dtypeStr": "f",
      "name": "atom_in_molecule_charge",
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      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
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      ],
      "units": "C"
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    }, {
      "description": "Name (label) of each atom in the molecule.",
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      "dtypeStr": "C",
      "name": "atom_in_molecule_name",
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      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
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      "description": "Reference to the atom type of each atom in the molecule.",
      "dtypeStr": "r",
      "name": "atom_in_molecule_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
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      "shape": [
        "number_of_atoms_in_molecule"
      ],
      "superNames": [
        "settings_atom_in_molecule"
      ]
    }, {
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      "description": "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.",
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      "dtypeStr": "i",
      "name": "atom_to_molecule",
      "shape": [
        "number_of_topology_atoms",
        2
      ],
      "superNames": [
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        "section_topology"
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      ]
    }, {
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      "description": "Charge of the atom type.",
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      "dtypeStr": "f",
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      "name": "atom_type_charge",
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      "shape": [],
      "superNames": [
        "section_atom_type"
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      ],
      "units": "C"
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    }, {
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      "description": "Mass of the atom type.",
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      "dtypeStr": "f",
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      "name": "atom_type_mass",
      "shape": [],
      "superNames": [
        "section_atom_type"
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      ],
      "units": "kg"
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    }, {
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      "description": "Name (label) of the atom type.",
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      "dtypeStr": "C",
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      "name": "atom_type_name",
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      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
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    }, {
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      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last number_of_topology_atoms.",
      "dtypeStr": "i",
      "name": "constraint_atoms",
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      "shape": [
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        "number_of_constraints",
        "number_of_atoms_per_constraint"
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      ],
      "superNames": [
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        "section_constraint"
      ]
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    }, {
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      "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-meta-info/wikis/metainfo/constraint-kind).",
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      "dtypeStr": "C",
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      "name": "constraint_kind",
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      "shape": [],
      "superNames": [
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        "section_constraint"
      ]
    }, {
      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type, some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "constraint_parameters",
      "shape": [],
      "superNames": [
        "section_constraint"
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      ]
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    }, {
      "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",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_C"
      ],
      "units": "J"
    }, {
      "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",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    }, {
      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals)",
      "dtypeStr": "f",
      "name": "energy_reference_fermi",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems)",
      "dtypeStr": "f",
      "name": "energy_reference_highest_occupied",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems)",
      "dtypeStr": "f",
      "name": "energy_reference_lowest_unoccupied",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_single_configuration_calculation"
      ],
      "units": "J"
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    }, {
      "description": "Fermi energy (separates occupied from unoccupied single-particle states in metals) during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_reference_fermi_iteration",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Highest occupied single-particle state energy (in insulators or HOMO energy in finite systems) during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_reference_highest_occupied_iteration",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Lowest unoccupied single-particle state energy (in insulators or LUMO energy in finite systems) during the self-consistent field (SCF) iterations.",
      "dtypeStr": "f",
      "name": "energy_reference_lowest_unoccupied_iteration",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "energy_type_reference",
        "section_scf_iteration"
      ],
      "units": "J"
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    }, {
      "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",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_type_X"
      ],
      "units": "J"
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    }, {
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      "description": "List of the indexes involved in this interaction. The fist atom has index 1, the last atom index number_of_topology_atoms.",
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      "dtypeStr": "i",
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      "name": "interaction_atoms",
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      "shape": [
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        "number_of_interactions",
        "number_of_atoms_per_interaction"
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      ],
      "superNames": [
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        "section_interaction"
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      ]
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    }, {
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      "description": "Short and unique name for this interaction type. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
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      "dtypeStr": "C",
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      "name": "interaction_kind",
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      "shape": [],
      "superNames": [
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        "section_interaction"
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      ]
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    }, {
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      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction_kind some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "interaction_parameters",
      "shape": [],
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      "superNames": [
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        "section_interaction"
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      ]
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    }, {
      "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",
      "referencedSections": [
        "section_method_atom_kind",
        "section_basis_set_atom_centered"
      ],
      "shape": [
        "number_of_basis_sets_atom_centered",
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      ],
      "superNames": [
        "section_method_basis_set"
      ]
    }, {
      "description": "Reference to a cell-associated basis set.",
      "dtypeStr": "r",
      "name": "mapping_section_method_basis_set_cell_associated",
      "referencedSections": [
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        "section_basis_set_cell_dependent"
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      ],
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
    }, {
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      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
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      "dtypeStr": "C",
      "name": "method_basis_set_kind",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
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    }, {
      "description": "Reference to the topology and force fields to be used.",
      "dtypeStr": "r",
      "name": "method_to_topology_ref",
      "referencedSections": [
        "section_topology"
      ],
      "shape": [],
      "superNames": [
        "section_method"
      ]
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    }, {
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      "description": "List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
      "dtypeStr": "i",
      "name": "molecule_constraint_atoms",
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      "shape": [
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        "number_of_molecule_constraints",
        "number_of_atoms_per_molecule_constraint"
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      ],
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      "superNames": [
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        "section_molecule_constraint"
      ]
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    }, {
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      "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-meta-info/wikis/metainfo/constraint-kind).",
      "dtypeStr": "C",
      "name": "molecule_constraint_kind",
      "shape": [],
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      "superNames": [
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        "section_molecule_constraint"
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      ]
    }, {
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      "description": "Explicit constraint parameters for this kind of constraint (depending on the constraint type some might be given implicitly through other means).",
      "dtypeStr": "D",
      "name": "molecule_constraint_parameters",
      "shape": [],
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      "superNames": [
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        "section_molecule_constraint"
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      ]
    }, {
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      "description": "List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
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      "dtypeStr": "i",
      "name": "molecule_interaction_atoms",
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      "shape": [
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        "number_of_molecule_interactions",
        "number_of_atoms_per_molecule_interaction"
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      ],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
    }, {
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      "description": "Short and unique name for this interaction type, used for bonded interactions for atoms in a molecule. Valid names are described in the [interaction\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/interaction-kind).",
      "dtypeStr": "C",
      "name": "molecule_interaction_kind",
      "shape": [],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
    }, {
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      "description": "Explicit interaction parameters for this kind of interaction (depending on the interaction type some might be given implicitly through other means), used for bonded interactions for atoms in a molecule.",
      "dtypeStr": "D",
      "name": "molecule_interaction_parameters",
      "shape": [],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
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    }, {
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      "description": "Mapping from molecules to molecule types.",
      "dtypeStr": "r",
      "name": "molecule_to_molecule_type_map",
      "referencedSections": [
        "section_molecule_type"
      ],
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      "shape": [
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        "number_of_topology_molecules"
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      ],
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      "superNames": [
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        "section_topology"
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      ]
    }, {
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      "description": "Name of the molecule.",
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      "dtypeStr": "C",
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      "name": "molecule_type_name",
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      "shape": [],
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      "superNames": [
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        "section_molecule_type"
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      ]
    }, {
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      "description": "Number of atoms in this molecule.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_in_molecule",
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      "shape": [],
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      "superNames": [
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        "section_molecule_type"
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      ]
    }, {
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      "description": "Number of atoms involved in this constraint.",
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      "dtypeStr": "i",
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      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_constraint",
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      "shape": [],
      "superNames": [
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        "section_constraint"
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      ]
    }, {
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      "description": "Number of atoms involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_interaction",
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      "shape": [],
      "superNames": [
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        "section_interaction"
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      ]
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    }, {
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      "description": "Number of atoms, in this molecule, involved in this constraint.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_constraint",
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      "shape": [],
      "superNames": [
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        "section_molecule_constraint"
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      ]
    }, {
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      "description": "Number of atoms, in this molecule, involved in this interaction.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_molecule_interaction",
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      "shape": [],
      "superNames": [
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        "section_molecule_interaction"
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      ]
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    }, {
      "description": "String describing the use of the basis set, i.e, if it used for expanding a wavefunction or an electron density. Allowed values are listed in the [basis\\_set\\_kind wiki page](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/basis-set-kind).",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_basis_sets_atom_centered",
      "shape": [],
      "superNames": [
        "section_method_basis_set"
      ]
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    }, {
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      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_constraints",
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      "shape": [],
      "superNames": [
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        "section_constraint"
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      ]
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    }, {
      "description": "Number of electrons in system",
      "dtypeStr": "f",
      "name": "number_of_electrons",
      "repeats": false,
      "shape": ["number_of_spin_channels"],
      "superNames": [
        "configuration_core"
      ]
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    }, {
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      "description": "Number of interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_interactions",
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      "shape": [],
      "superNames": [
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        "section_interaction"
      ]
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    }, {
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      "description": "Number of constraints of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_constraints",
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      "shape": [],
      "superNames": [
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        "section_molecule_constraint"
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      ]
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    }, {
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      "description": "Number of bonded interactions of this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_molecule_interactions",
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      "shape": [],
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      "superNames": [
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        "section_molecule_interaction"
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      ]
    }, {
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      "description": "Number of atoms in the system described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_atoms",
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      "shape": [],
      "superNames": [
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        "section_topology"
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      ]
    }, {
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      "description": "Number of molecules in the system, as described by this topology.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_topology_molecules",
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      "shape": [],
      "superNames": [
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        "section_topology"
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      ]
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    }, {
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      "description": "Section describing a type of atom in the system.",
      "kindStr": "type_section",
      "name": "section_atom_type",
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      "superNames": [
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        "section_topology"
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      ]
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    }, {
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      "description": "Section describing a constraint between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_constraint",
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      "superNames": [
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        "section_topology",
        "settings_constraint"
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      ]
    }, {
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      "description": "Section containing the description of a bonded interaction between arbitrary atoms.",
      "kindStr": "type_section",
      "name": "section_interaction",
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      "superNames": [
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        "section_topology",
        "settings_interaction"
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      ]
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    }, {
      "description": "This section contains the definition of the basis sets that are defined independently of the atomic configuration.",
      "kindStr": "type_section",
      "name": "section_method_basis_set",
      "superNames": [
        "section_method"
      ]
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    }, {
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      "description": "Section describing a constraint between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_constraint",
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      "superNames": [
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        "section_molecule_type",
        "settings_constraint"
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      ]
    }, {
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      "description": "Section describing a bonded interaction between atoms within a molecule.",
      "kindStr": "type_section",
      "name": "section_molecule_interaction",
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      "superNames": [
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        "section_molecule_type",
        "settings_interaction"
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      ]
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    }, {
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      "description": "Section describing a type of molecule in the system.",
      "kindStr": "type_section",
      "name": "section_molecule_type",
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      "superNames": [
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        "section_topology"
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      ]
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    }, {
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      "description": "Section containing the definition of topology (connectivity among atoms in force fileds), force field, and constraints of a system.",
      "kindStr": "type_section",
      "name": "section_topology",
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      "superNames": [
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        "section_run"
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      ]
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    }, {
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      "description": "Parameters of an atom within a molecule.",
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      "kindStr": "type_abstract_document_content",
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      "name": "settings_atom_in_molecule",
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      "superNames": [
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        "section_molecule_type"
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      ]
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    }, {
      "description": "Some parameters that describe a constraint",
      "kindStr": "type_abstract_document_content",
      "name": "settings_constraint",
      "superNames": []
    }, {
      "description": "Some parameters that describe a bonded interaction.",
      "kindStr": "type_abstract_document_content",
      "name": "settings_interaction",
      "superNames": []
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    }, {
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      "description": "A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",
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      "dtypeStr": "C",
      "name": "topology_force_field_name",
      "shape": [],
      "superNames": [
        "section_topology"
      ]
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    }, {
      "description": "Reference to the topology used for this system; if not given, the trivial topology should be assumed.",
      "dtypeStr": "r",
      "name": "topology_ref",
      "referencedSections": [
        "section_topology"
      ],
      "repeats": false,
      "shape": [],
      "superNames": [
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        "section_system"
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      ]
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    }]
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}