dftb_plus.meta_dictionary.json 3.3 KB
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{
  "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"
  },{
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    "meta_name":"x_dftbp_atom_forces_x",
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    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
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    "meta_name":"x_dftbp_atom_forces_y",
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    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
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    "meta_name":"x_dftbp_atom_forces_z",
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    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
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    "meta_name":"x_dftbp_atom_positions_x",
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    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
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    "meta_name":"x_dftbp_atom_positions_y",
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    "meta_type":"type-value",
    "meta_description":"-",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
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    "meta_name":"x_dftbp_atom_positions_z",
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    "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"
  }]
}