tag_sites

Full name: ase2sprkkr.bindings.spglib.tag_sites

ase2sprkkr.bindings.spglib.tag_sites(atoms, consider_old, return_mapping)[source]

Return array of class-equivalence-numbers of sites of a given Atoms object

atoms

The atoms to return the equivalence classes

consider_old

If True, tag according to the spacegroup_kinds (which for SPRKKRAtoms reflects the site_types. If False, tag just according to the atomic numbers and, for SPRKKRAtoms, occupancy (thus, possibly merge the old differnt site_types into one).

Parameters:
  • atoms (Atoms)

  • consider_old (bool)

  • return_mapping (False)