atom_forces_free_raw.meta_info_entry.json 1.22 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
{
  "meta_name":"atom_forces_free_raw",
  "meta_type":"type-value",
  "meta_description":[
    "Forces acting on the atoms, calculated as minus gradient of energy_free, ",
    "**without** constraints. The derivatives with respect to displacements of ",
    "nuclei are evaluated in Cartesian coordinates. The (electronic) energy_free ",
    "contains the change in (fractional) occupation of the electronic eigenstates, ",
    "which are accounted for in the derivatives, yielding a truly energy-conserved ",
    "quantity. These forces may contain unitary transformations (center-of-mass ",
    "translations and rigid rotations for non-periodic systems) that are normally ",
    "filtered separately (see atom_forces_free for the filtered counterpart). Forces ",
    "due to constraints such as fixed atoms, distances, angles, dihedrals, etc. are ",
    "also considered separately (see atom_forces_free for the filtered ",
    "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"
}