dmol3.meta_dictionary.json 11.9 KB
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{
  "metadict_name":"dmol3",
  "metadict_description":[
    "meta info used by the gaussian parser, all names are expected to start with ",
    "gaussian"],
  "metadict_version":"0.1",
  "metadict_require":[{
    "metadict_required_name":"common"
  }],
  "meta_info_entry":[{
    "meta_name":"dmol3_aux_density",
    "meta_type":"type-value",
    "meta_description":"dmol3 aux density",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_aux_partition",
    "meta_type":"type-value",
    "meta_description":"dmol3 aux parition",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"dmol3_basis_name",
    "meta_type":"type-value",
    "meta_description":"dmol3 basis name",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_binding_energy_scf_iteration",
    "meta_type":"type-value",
    "meta_description":"dmol3 binding energy at every SCF",
    "meta_parent_section":"section_scf_iteration",
    "meta_abstract_types":[
      "scf_info"],
    "meta_data_type":"float",
    "meta_units":"J"
  },{
    "meta_name":"dmol3_calculation_type",
    "meta_type":"type-value",
    "meta_description":"dmol3 calculation type",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_charge",
    "meta_type":"type-value",
    "meta_description":"dmol3 system charge",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_convergence_scf_iteration",
    "meta_type":"type-value",
    "meta_description":"dmol3 convergence at every SCF",
    "meta_parent_section":"section_scf_iteration",
    "meta_abstract_types":[
      "scf_info"],
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_eigenvalue_eigenvalue",
    "meta_type":"type-value",
    "meta_description":"Single eigenvalue",
    "meta_parent_section":"section_eigenvalues",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"J"
  },{
    "meta_name":"dmol3_eigenvalue_occupation",
    "meta_type":"type-value",
    "meta_description":"Occupation of single eigenfunction",
    "meta_parent_section":"section_eigenvalues",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"dmol3_electrostatic_moments",
    "meta_type":"type-value",
    "meta_description":"dmol3 Electrostatic_Moments",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_functional_name",
    "meta_type":"type-value",
    "meta_description":"dmol3 functional name",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_geometry_atom_labels",
    "meta_type":"type-value",
    "meta_description":"labels of atom",
    "meta_parent_section":"section_system",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"dmol3_geometry_atom_positions_x",
    "meta_type":"type-value",
    "meta_description":"x component of atomic position",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
    "meta_name":"dmol3_geometry_atom_positions_y",
    "meta_type":"type-value",
    "meta_description":"y component of atomic position",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
    "meta_name":"dmol3_geometry_atom_positions_z",
    "meta_type":"type-value",
    "meta_description":"z component of atomic position",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
    "meta_name":"dmol3_hirshfeld_analysis",
    "meta_type":"type-value",
    "meta_description":"dmol3 Hirshfeld_Analysis",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_hirshfeld_population",
    "meta_type":"type-value",
    "meta_description":"Hirshfeld Population Analysis",
    "meta_parent_section":"dmol3_section_hirshfeld_population",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"dmol3_integration_grid",
    "meta_type":"type-value",
    "meta_description":"dmol3 integration grid",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_kpoints",
    "meta_type":"type-value",
    "meta_description":"dmol3 Kpoints",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_mulliken_analysis",
    "meta_type":"type-value",
    "meta_description":"dmol3 Mulliken_Analysis",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_mulliken_population",
    "meta_type":"type-value",
    "meta_description":"Mulliken Population Analysis",
    "meta_parent_section":"dmol3_section_mulliken_population",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"dmol3_nuclear_efg",
    "meta_type":"type-value",
    "meta_description":"dmol3 Nuclear_EFG",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_number_scf_iteration",
    "meta_type":"type-value",
    "meta_description":"dmol3 iteration number at every SCF",
    "meta_parent_section":"section_scf_iteration",
    "meta_abstract_types":[
      "scf_info"],
    "meta_data_type":"int"
  },{
    "meta_name":"dmol3_occupation_name",
    "meta_type":"type-value",
    "meta_description":"dmol3 Occupation name",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_occupation_width",
    "meta_type":"type-value",
    "meta_description":"dmol3 Occupation width",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_opt_coordinate_system",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Coordinate_System",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_opt_displacement_convergence",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Displacement_Convergence",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_opt_energy_convergence",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Energy_Convergence",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_opt_gdiis",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Gdiis",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_opt_gradient_convergence",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Gradient_Convergence",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_opt_hessian_project",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Hessian_Project",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_opt_iterations",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Iterations",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"dmol3_opt_max_displacement",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Max_Displacement",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_opt_steep_tol",
    "meta_type":"type-value",
    "meta_description":"dmol3 OPT_Steep_Tol",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_optical_absorption",
    "meta_type":"type-value",
    "meta_description":"dmol3 Optical_Absorption",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_partial_dos",
    "meta_type":"type-value",
    "meta_description":"dmol3 Partial_Dos",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_program_compilation_date",
    "meta_type":"type-value",
    "meta_description":"dmol3 compilation date",
    "meta_parent_section":"section_run",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_program_compilation_time",
    "meta_type":"type-value",
    "meta_description":"dmol compilation date",
    "meta_parent_section":"section_run",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_pseudopotential_name",
    "meta_type":"type-value",
    "meta_description":"dmol3 pseudopotential name",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_rcut",
    "meta_type":"type-value",
    "meta_description":"dmol3 atom R_cut",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_scf_charge_mixing",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Charge_Mixing",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_scf_density_convergence",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Density_Convergence",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_scf_diis_name",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_DIIS name",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_scf_diis_number",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_DIIS number",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_scf_direct",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Direct",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_scf_iterations",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Iterations",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"dmol3_scf_number_bad_steps",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Number_Bad_Steps",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"dmol3_scf_restart",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Restart",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_scf_spin_mixing",
    "meta_type":"type-value",
    "meta_description":"dmol3 SCF_Spin_Mixing",
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"dmol3_section_hirshfeld_population",
    "meta_type":"type-section",
    "meta_description":"Hirshfeld Population Analysis Section",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"dmol3_section_mulliken_population",
    "meta_type":"type-section",
    "meta_description":"Mulliken Population Analysis Section",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"dmol3_spin",
    "meta_type":"type-value",
    "meta_description":"dmol3 number of unpaired electrons",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"dmol3_spin_polarization",
    "meta_type":"type-value",
    "meta_description":"dmol3 spin polarization",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_symmetry",
    "meta_type":"type-value",
    "meta_description":"dmol3 sysmmetry",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"dmol3_time_scf_iteration",
    "meta_type":"type-value",
    "meta_description":"dmol3 time at every SCF",
    "meta_parent_section":"section_scf_iteration",
    "meta_abstract_types":[
      "scf_info"],
    "meta_data_type":"float"
  }]
}