dftb_plus.meta_dictionary.json 3.3 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35
{
  "metadict_name":"dftb_plus",
  "metadict_description":[
    "metainfo for the dftb plus parser. All names are expected to start with ",
    "dftbp"],
  "metadict_version":"0.1",
  "metadict_require":[{
    "metadict_required_name":"common"
  }],
  "meta_info_entry":[{
    "meta_name":"atom",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_molecule_type",
    "meta_abstract_types":[
      "settings_atom_in_molecule"],
    "meta_data_type":"int",
    "meta_repeats":true
  },{
    "meta_name":"energy_free",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "energy_total_potential"],
    "meta_data_type":"float"
  },{
    "meta_name":"energy_total",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_abstract_types":[
      "energy_total_potential"],
    "meta_data_type":"float"
  },{
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
36
    "meta_name":"x_dftbp_atom_forces_x",
37 38 39 40 41 42
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
43
    "meta_name":"x_dftbp_atom_forces_y",
44 45 46 47 48 49
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
50
    "meta_name":"x_dftbp_atom_forces_z",
51 52 53 54 55 56
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
57
    "meta_name":"x_dftbp_atom_positions_x",
58 59 60 61 62 63
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
64
    "meta_name":"x_dftbp_atom_positions_y",
65 66 67 68 69 70
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
Mohamed, Fawzi Roberto (fawzi)'s avatar
Mohamed, Fawzi Roberto (fawzi) committed
71
    "meta_name":"x_dftbp_atom_positions_z",
72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_dftbp_charge",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_molecule_type",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_dftbp_eigenvalues_occupation",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_eigenvalues",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_dftbp_eigenvalues_values",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_eigenvalues",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_dftbp_force_max",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
    "meta_name":"x_dftbp_force_max_mov",
    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  }]
}