atom_forces_t0.meta_info_entry.json 1.03 KB
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{
  "meta_name":"atom_forces_t0",
  "meta_type":"type-value",
  "meta_description":[
    "Forces acting on the atoms, calculated as minus gradient of energy_total_t0, ",
    "**including** constraints, if present. The derivatives with respect to ",
    "displacements of the nuclei are evaluated in Cartesian coordinates. 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_T0_raw for the unfiltered ",
    "counterpart). Forces due to constraints such as fixed atoms, distances, angles, ",
    "dihedrals, etc. are also included (see atom_forces_free_T0_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"
}