pyscfad.gto.mole.inter_distance

pyscfad.gto.mole.inter_distance(mol=None, coords=None, Ls=None)

Atom distance array.

Parameters:

molMole instance, optional

Either mol or coords must be specified.

coordsarray, optional

Atom coordinates. If not specified, will use mol.atom_coords().

Lsarray, optional

Lattice translation vectors.

Returns:

rarray