turbomole.nomadmetainfo.json

{
  "type": "nomad_meta_info_1_0",
  "description": "meta info used by the TURBOMOLE parser, all names are expected to start with x_turbomole_",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
  "metaInfos": [ {
      "description": "The name of the Turbomole module used for this single configuration calculation.",
      "dtypeStr": "C",
      "name": "x_turbomole_module",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "CC2 total energies",
      "dtypeStr": "f",
      "name": "x_turbomole_CC2_total_energy_final",
      "repeats": true,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "CCSD total energies",
      "dtypeStr": "f",
      "name": "x_turbomole_CCSD_total_energy_final",
      "repeats": true,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "CCSD(T) total energies",
      "dtypeStr": "f",
      "name": "x_turbomole_CCSDparT_total_energy_final",
      "repeats": true,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "The label of the atoms in the system",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_atom_label",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "The number of atoms in the system",
      "dtypeStr": "f",
      "name": "x_turbomole_controlIn_atom_number",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Status mean here ON or OFF",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_basis_status",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Status mean here ON or OFF",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_cartesian_status",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
      "name": "x_turbomole_controlIn_damping_parameter_min",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
      "name": "x_turbomole_controlIn_damping_parameter_start",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
      "name": "x_turbomole_controlIn_damping_parameter_step",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Status mean here ON or OFF",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_dipole_status",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Status mean here ON or OFF",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_global_status",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Status mean here ON or OFF",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_hessian_status",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Status mean here ON or OFF",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_interconversion_status",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
      "name": "x_turbomole_controlIn_number_of_integral_stored",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "The kind of operating system",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_operating_system",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_pople_kind",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
      "name": "x_turbomole_controlIn_scf_conv",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
      "name": "x_turbomole_controlIn_scf_iter_limit",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_scfintunit_file",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
      "name": "x_turbomole_controlIn_scfintunit_size",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
      "name": "x_turbomole_controlIn_scfintunit_unit",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "The given symmetry of the system",
      "dtypeStr": "C",
      "name": "x_turbomole_controlIn_symmetry",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "-",
      "dtypeStr": "i",
      "name": "x_turbomole_controlIn_time_for_integral_calc",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "type of the used correlation functional",
      "dtypeStr": "C",
      "name": "x_turbomole_functional_type_correlation",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "type of the used exchange functional",
      "dtypeStr": "C",
      "name": "x_turbomole_functional_type_exchange",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "The integration cells",
      "dtypeStr": "i",
      "name": "x_turbomole_controlInOut_grid_integration_cells",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "type of the used grid integration",
      "dtypeStr": "C",
      "name": "x_turbomole_controlInOut_grid_integration",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "Type of the partition function used",
      "dtypeStr": "C",
      "name": "x_turbomole_controlInOut_grid_partition_func",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "Sharpness of the partition function",
      "dtypeStr": "i",
      "name": "x_turbomole_controlInOut_grid_partition_sharpness",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "Grid points number",
      "dtypeStr": "i",
      "name": "x_turbomole_controlInOut_grid_points_number",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "The size of the radial grid",
      "dtypeStr": "i",
      "name": "x_turbomole_controlInOut_grid_radial_grid_size",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "The radial integration type",
      "dtypeStr": "C",
      "name": "x_turbomole_controlInOut_grid_radial_integration",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "The size of the used grid",
      "dtypeStr": "i",
      "name": "x_turbomole_controlInOut_grid_size",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_functionals"
      ]
    }, {
      "description": "D1 diagnostic of CCSD",
      "dtypeStr": "f",
      "name": "x_turbomole_D1_diagnostic",
      "repeats": true,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "change of the eigenvalues in the current SCF iteration",
      "dtypeStr": "f",
      "name": "x_turbomole_delta_eigenvalues",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Correlation energy at a given eigenstate from perturbative GW",
      "dtypeStr": "f",
      "name": "x_turbomole_eigenvalue_correlation_perturbativeGW",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ],
      "units": "J"
    }, {
      "description": "Exact exchange energy at given eigenstate from perturbative GW",
      "dtypeStr": "f",
      "name": "x_turbomole_eigenvalue_ExactExchange_perturbativeGW",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ],
      "units": "J"
    }, {
      "description": "Self-energy at a given eigenstate from perturbative GW",
      "dtypeStr": "f",
      "name": "x_turbomole_eigenvalue_ExchangeCorrelation_perturbativeGW",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ],
      "units": "J"
    }, {
      "description": "KS exchange correlation energy at a given eigenstate needed to calculate the quasi-particle energy in perturbative GW",
      "dtypeStr": "f",
      "name": "x_turbomole_eigenvalue_ks_ExchangeCorrelation",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ],
      "units": "J"
    }, {
      "description": "KS ground state energy at a given eigenstate needed in perturbative GW",
      "dtypeStr": "f",
      "name": "x_turbomole_eigenvalue_ks_GroundState",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ],
      "units": "J"
    }, {
      "description": "Quasiparticle energy at a given eigenstate from perturbative GW",
      "dtypeStr": "f",
      "name": "x_turbomole_eigenvalue_quasiParticle_energy",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ],
      "units": "J"
    }, {
      "description": "Charges of the point charges in the unit cell used by the PCEEM embedding model",
      "dtypeStr": "f",
      "name": "x_turbomole_pceem_charges",
      "shape": [
        "number_of_atoms"
      ],
      "superNames": [
        "section_system"
      ]
    }, {
    "description": "Total energy contribution from one-electron integrals",
      "dtypeStr": "f",
      "name": "x_turbomole_energy_1electron_scf_iteration",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "Damping of the two-electron contributions to Fock matrix in the present SCF iteration",
      "dtypeStr": "f",
      "name": "x_turbomole_damping_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Total energy contribution from two-electron integrals",
      "dtypeStr": "f",
      "name": "x_turbomole_energy_2electron_scf_iteration",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ],
      "units": "J"
    }, {
      "description": "TODO:",
      "dtypeStr": "f",
      "name": "x_turbomole_ExchangeCorrelation_perturbativeGW_derivation",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ]
    }, {
      "description": "Determines whether a geoemtry optimization is converged.",
      "dtypeStr": "C",
      "name": "x_turbomole_geometry_optimization_converged",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Maximum multipole moment used in the PCEEM embedding",
      "dtypeStr": "i",
      "name": "x_turbomole_pceem_max_multipole",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Norm of the DIIS error in an SCF-iteration",
      "dtypeStr": "f",
      "name": "x_turbomole_norm_diis_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Maximal resid. norm for Fia-block in an SCF-iteration",
      "dtypeStr": "f",
      "name": "x_turbomole_norm_fia_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Maximal resid. fock norm in an SCF-iteration",
      "dtypeStr": "f",
      "name": "x_turbomole_norm_fock_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Minimum separation between cells in PCEEM embedding for periodic fast multipole treatment",
      "dtypeStr": "f",
      "name": "x_turbomole_pceem_min_separation_cells",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "MP2 total energies",
      "dtypeStr": "f",
      "name": "x_turbomole_MP2_total_energy_final",
      "repeats": true,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "Multipole precision parameter for PCEEM embedding",
      "dtypeStr": "f",
      "name": "x_turbomole_pceem_multipole_precision",
      "shape": [],
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "compute node",
      "dtypeStr": "C",
      "name": "x_turbomole_nodename",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "orbital with the largest residual norm for the Fia block in this iteration",
      "dtypeStr": "C",
      "name": "x_turbomole_norm_fia_orbital_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "orbital with the largest residual Fock norm in this iteration",
      "dtypeStr": "C",
      "name": "x_turbomole_norm_fock_orbital_scf_iteration",
      "shape": [],
      "superNames": [
        "section_scf_iteration"
      ]
    }, {
      "description": "Final potential energy",
      "dtypeStr": "f",
      "name": "x_turbomole_potential_energy_final",
      "repeats": false,
      "shape": [],
      "superNames": [
        "energy_component",
        "section_single_configuration_calculation"
      ],
      "units": "J"
    }, {
      "description": "section for the eigenvalues of a GW calculation (at present only pertubative G0W0)",
      "kindStr": "type_section",
      "name": "x_turbomole_section_eigenvalues_GW",
      "repeats": true,
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "section for one list of XC functionals",
      "kindStr": "type_section",
      "name": "x_turbomole_section_functionals",
      "repeats": true,
      "superNames": ["section_method"]
    }, {
      "description": "XC functional type",
      "dtypeStr": "C",
      "name": "x_turbomole_XC_functional_type",
      "repeats": true,
      "superNames": ["x_turbomole_section_functionals"]
    }, {
      "description": "Type of UHF molecular orbital",
      "dtypeStr": "C",
      "name": "x_turbomole_uhfmo_type",
      "repeats": true,
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Final value from the virial theorem",
      "dtypeStr": "f",
      "name": "x_turbomole_virial_theorem",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "-",
      "dtypeStr": "f",
      "name": "x_turbomole_virtual_orbital_shift",
      "shape": [],
      "superNames": [
        "energy_component",
        "section_scf_iteration"
      ]
    }, {
      "description": "Final Wave Function Norm",
      "dtypeStr": "f",
      "name": "x_turbomole_wave_func_norm",
      "shape": [],
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "version of the DFT-D3 van-der-Waals correction that is used",
      "dtypeStr": "C",
      "name": "x_turbomole_dft_d3_version",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "geometry optimization convergence criterion - Root Mean Square of displacements",
      "dtypeStr": "f",
      "name": "x_turbomole_geometry_optimization_geometry_change_rms",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ],
      "units": "m"
    }, {
      "description": "geometry optimization convergence criterion - Root Mean Square of forces",
      "dtypeStr": "f",
      "name": "x_turbomole_geometry_optimization_threshold_force_rms",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ],
      "units": "N"
    }, {
      "description": "geometry optimization trust region - maximum radius",
      "dtypeStr": "f",
      "name": "x_turbomole_geometry_optimization_trustregion_max",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ],
      "units": "m"
    }, {
      "description": "geometry optimization trust region - minimum radius",
      "dtypeStr": "f",
      "name": "x_turbomole_geometry_optimization_trustregion_min",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ],
      "units": "m"
    }, {
      "description": "geometry optimization trust region - initial radius",
      "dtypeStr": "f",
      "name": "x_turbomole_geometry_optimization_trustregion_initial",
      "shape": [],
      "superNames": [
        "section_sampling_method"
      ],
      "units": "m"
    }, {
      "description": "By default Turbomole only keeps the output of the final iteration once the geometry has been converged, thus the entire optimization trajectory cannot be rebuild in most cases. Instead, this value contains the optimization cycle index to indicate how many iterations have preceded this one.",
      "dtypeStr": "i",
      "name": "x_turbomole_geometry_optimization_cycle_index",
      "shape": [],
      "superNames": [
        "section_method"
      ]
    }, {
      "description": "Irreducible representation the eigenstates belong to.",
      "dtypeStr": "C",
      "name": "x_turbomole_eigenvalues_irreducible_representation",
      "shape": [
        "number_of_spin_channels",
        "number_of_eigenvalues_kpoints",
        "number_of_eigenvalues"
      ],
      "superNames": [
        "section_eigenvalues"
      ]
    }, {
      "description": "TODO:",
      "dtypeStr": "f",
      "name": "x_turbomole_Z_factor",
      "repeats": true,
      "shape": [],
      "superNames": [
        "x_turbomole_section_eigenvalues_GW"
      ]
    }, {
      "description": "The employed GW approximation.",
      "dtypeStr": "C",
      "name": "x_turbomole_gw_approximation",
      "shape": [],
      "superNames": [
        "section_method",
        "settings_GW"
      ]
    }, {
      "description": "If true, the pure RPA response function is calculated. Otherwise, the TDDFT response function is calculated and used to screen the coulomb interaction.",
      "dtypeStr": "b",
      "name": "x_turbomole_gw_use_rpa_response",
      "shape": [],
      "superNames": [
        "section_method",
        "settings_GW"
      ]
    }, {
      "description": "[TO BE VERIFIED]Infinitesimal complex energy shift. Negative value switches to calculating at that value but extrapolating to 0 in linear approximation.",
      "dtypeStr": "f",
      "name": "x_turbomole_gw_eta_factor",
      "repeats": false,
      "shape": [],
      "superNames": [
        "section_method",
        "settings_GW"
      ],
      "units": "J"
    }]
}