pyscfad.gto.mole.inter_distance#

pyscfad.gto.mole.inter_distance(mol=None, coords=None, Ls=None)[source]#

Atom distance array.

Parameters:

  • mol (Mole instance, optional) – Either mol or coords must be specified.

  • coords (array, optional) – Atom coordinates. If not specified, will use mol.atom_coords().

  • Ls (array, optional) – Lattice translation vectors.

Returns:

r

Return type:

array