pyscfad.ml.gto.mole_pad.MolePad.atom_nshells

MolePad.atom_nshells(atm_id)

Number of basis/shells of the given atom

Parameters:

atm_id – int 0-based

Examples:

>>> mol.build(atom='H 0 0 0; Cl 0 0 1.1')
>>> mol.atom_nshells(1)
5