fplo.meta_dictionary.json 5.01 KB
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{
  "metadict_name":"fplo",
  "metadict_description":[
    "meta info used by the FPLO parser, all names are expected to start with ",
    "x_fplo_"],
  "metadict_version":"0.1",
  "metadict_require":[{
    "metadict_required_name":"fplo_input_autogenerated"
  },{
    "metadict_required_name":"fplo_temporaries"
  },{
    "metadict_required_name":"common"
  }],
  "meta_info_entry":[{
    "meta_name":"x_fplo_atom_cpa_block",
    "meta_type":"type-value",
    "meta_description":"CPA block of each atom",
    "meta_parent_section":"section_system",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    }]
  },{
    "meta_name":"x_fplo_atom_idx",
    "meta_type":"type-value",
    "meta_description":"FPLO-internal index for each atom",
    "meta_parent_section":"section_system",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    }]
  },{
    "meta_name":"x_fplo_atom_wyckoff_idx",
    "meta_type":"type-value",
    "meta_description":"Wyckoff position index of each atom",
    "meta_parent_section":"section_system",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"number_of_atoms"
    }]
  },{
    "meta_name":"x_fplo_dft_plus_u_functional",
    "meta_type":"type-value",
    "meta_description":"FPLO notation of DFT+U functional",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_fplo_dft_plus_u_orbital_element",
    "meta_type":"type-value",
    "meta_description":[
      "FPLO: Atom/Orbital dependent DFT+U property: ",
      "element"],
    "meta_parent_section":"section_dft_plus_u_orbital",
    "meta_data_type":"string"
  },{
    "meta_name":"x_fplo_dft_plus_u_orbital_f0",
    "meta_type":"type-value",
    "meta_description":[
      "FPLO: Atom/Orbital dependent DFT+U property: value ",
      "F0"],
    "meta_parent_section":"section_dft_plus_u_orbital",
    "meta_abstract_types":[
      "energy_value"],
    "meta_data_type":"float"
  },{
    "meta_name":"x_fplo_dft_plus_u_orbital_f2",
    "meta_type":"type-value",
    "meta_description":[
      "FPLO: Atom/Orbital dependent DFT+U property: value ",
      "F2"],
    "meta_parent_section":"section_dft_plus_u_orbital",
    "meta_abstract_types":[
      "energy_value"],
    "meta_data_type":"float"
  },{
    "meta_name":"x_fplo_dft_plus_u_orbital_f4",
    "meta_type":"type-value",
    "meta_description":[
      "FPLO: Atom/Orbital dependent DFT+U property: value ",
      "F4"],
    "meta_parent_section":"section_dft_plus_u_orbital",
    "meta_abstract_types":[
      "energy_value"],
    "meta_data_type":"float"
  },{
    "meta_name":"x_fplo_dft_plus_u_orbital_f6",
    "meta_type":"type-value",
    "meta_description":[
      "FPLO: Atom/Orbital dependent DFT+U property: value ",
      "F6"],
    "meta_parent_section":"section_dft_plus_u_orbital",
    "meta_abstract_types":[
      "energy_value"],
    "meta_data_type":"float"
  },{
    "meta_name":"x_fplo_dft_plus_u_orbital_species",
    "meta_type":"type-value",
    "meta_description":[
      "FPLO: Atom/Orbital dependent DFT+U property: species ",
      "index"],
    "meta_parent_section":"section_dft_plus_u_orbital",
    "meta_data_type":"int"
  },{
    "meta_name":"x_fplo_dft_plus_u_projection_type",
    "meta_type":"type-value",
    "meta_description":"FPLO notation of DFT+U projection",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_fplo_program_compilation_options",
    "meta_type":"type-value",
    "meta_description":"FPLO compilation options",
    "meta_parent_section":"section_run",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"x_fplo_program_version_sub",
    "meta_type":"type-value",
    "meta_description":"FPLO sub version",
    "meta_parent_section":"section_run",
    "meta_data_type":"string"
  },{
    "meta_name":"x_fplo_reciprocal_cell",
    "meta_type":"type-value",
    "meta_description":[
      "Reciprocal Lattice vectors (in Cartesian coordinates). The first index runs ",
      "over the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 ",
      "lattice vectors."],
    "meta_parent_section":"section_system",
    "meta_abstract_types":[
      "configuration_core"],
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":3
    },{
      "meta_dimension_fixed":3
    }],
    "meta_units":"1/m"
  },{
    "meta_name":"x_fplo_structure_type",
    "meta_type":"type-value",
    "meta_description":"FPLO structure type: Crystal/Molecule",
    "meta_parent_section":"section_system",
    "meta_data_type":"string"
  },{
    "meta_name":"x_fplo_xc_functional",
    "meta_type":"type-value",
    "meta_description":"FPLO notation of xc functional",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_fplo_xc_functional_number",
    "meta_type":"type-value",
    "meta_description":"FPLO number xc functional",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  }]
}