pyscfad.ml.gto.mole_pad.make_atm_env

pyscfad.ml.gto.mole_pad.make_atm_env(coords, numbers, ptr=0, nuclear_model=1, nucprop=None)

Parameters:

• coords (Array)

• numbers (Array)

• ptr (int)

• nuclear_model (int)

• nucprop (dict | None)

Return type:

tuple[Array, Array, Array]