pyscfad.ml.gto.mole_pad.MolePad.ao_loc_nr#

MolePad.ao_loc_nr()[source]#

Offset of every shell in the spherical basis function spectrum

Returns:

list, each entry is the corresponding start basis function id

Return type:

numpy.ndarray

Examples:

>>> mol = gto.M(atom='O 0 0 0; C 0 0 1', basis='6-31g')
>>> gto.ao_loc_nr(mol)
[0, 1, 2, 3, 6, 9, 10, 11, 12, 15, 18]