def test_overlap_spherical():
"""Test gbasis.integrals.overlap.overlap_spherical."""
basis_dict = parse_nwchem(find_datafile("data_sto6g.nwchem"))
basis = make_contractions(basis_dict, ["Kr"], np.array([[0, 0, 0]]))
overlap_obj = Overlap(basis)
assert np.allclose(
overlap_obj.construct_array_spherical(), overlap_integral(basis, coord_type="spherical")
)
def test_overlap_spherical_norm_sto6g():
"""Test the norm of gbasis.integrals.overlap_spherical on the STO-6G basis set.
The contraction coefficients in STO-6G is such that the spherical contractions are not
normalized to past 3rd decimal places.
"""
basis_dict = parse_nwchem(find_datafile("data_sto6g.nwchem"))
basis = make_contractions(basis_dict, ["Kr"], np.array([[0, 0, 0]]))
overlap_obj = Overlap(basis)
assert np.allclose(np.diag(overlap_obj.construct_array_spherical()), 1)