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)[source]#
Parameters:

  • coords (Array)

  • numbers (Array)

  • ptr (int)

  • nuclear_model (int)

  • nucprop (dict | None)

Return type:

tuple[Array, Array]