atom_forces_free.meta_info_entry.json 1.24 KB
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{
  "meta_name":"atom_forces_free",
  "meta_type":"type-value",
  "meta_description":[
    "Forces acting on the atoms, calculated as minus gradient of energy_free, ",
    "**including** constraints, if present. The derivatives with respect to ",
    "displacements of the nuclei are evaluated in Cartesian coordinates. The ",
    "(electronic) energy_free contains the information on the change in (fractional) ",
    "occupation of the electronic eigenstates, which are accounted for in the ",
    "derivatives, yielding a truly energy-conserved quantity. In addition, these ",
    "forces are obtained by filtering out the unitary transformations ",
    "(center-of-mass translations and rigid rotations for non-periodic systems, see ",
    "atom_forces_free_raw for the unfiltered counterpart). Forces due to constraints ",
    "such as fixed atoms, distances, angles, dihedrals, etc. are included (see ",
    "atom_forces_free_raw for the unfiltered counterpart)."],
  "meta_parent_section":"section_single_configuration_calculation",
  "meta_abstract_types":[
    "atom_forces_type"],
  "meta_data_type":"float",
  "meta_dimension":[{
    "meta_dimension_symbolic":"number_of_atoms"
  },{
    "meta_dimension_fixed":3
  }],
  "meta_repeats":true,
  "meta_units":"N"
}