triqs_dftkit.vasp.symmetry.atom_permutation

triqs_dftkit.vasp.symmetry.atom_permutation(R_cart, positions, lattice, type_of_ion, tol=0.0001)

Permutation of the crystal atoms under the Cartesian operation R_cart.

A global fractional translation t (space-group translation) is detected so the routine works for symmorphic operations regardless of cell origin. Returns a 1-indexed permutation array perm such that atom j maps to atom perm[j] (1-indexed), or None if no consistent permutation is found (e.g. a genuinely non-symmorphic operation needing its own glide/screw translation, not handled here).