pyscfad.ml.gto.mole_pad.make_env

pyscfad.ml.gto.mole_pad.make_env(mol, bas0=None, env0=None)

Make _atm, _bas, and _env for interfacing with libcint.

Parameters:

• mol (MolePad)

• bas0 (Array)

• env0 (Array)

Return type:

tuple[Array, Array, Array]