def test_overlap_spherical_norm_anorcc():
"""Test the norm of gbasis.integrals.overlap_spherical on the ANO-RCC basis set.
The contraction coefficients in ANO-RCC is such that the Cartesian contractions are normalized.
"""
basis_dict = parse_nwchem(find_datafile("data_anorcc.nwchem"))
basis = make_contractions(basis_dict, ["C"], np.array([[0, 0, 0]]))
overlap_obj = Overlap(basis)
assert np.allclose(np.diag(overlap_obj.construct_array_cartesian()), 1)
basis = make_contractions(basis_dict, ["Xe"], np.array([[0, 0, 0]]))
overlap_obj = Overlap(basis)
assert np.allclose(np.diag(overlap_obj.construct_array_cartesian()), 1)
def test_overlap_cartesian():
"""Test gbasis.integrals.overlap.overlap_cartesian."""
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_cartesian(), overlap_integral(basis, coord_type="cartesian")
)
def test_overlap_cartesian_norm_sto6g():
"""Test the norm of gbasis.integrals.overlap_cartesian on the STO-6G basis set.
The contraction coefficients in STO-6G is such that the Cartesian 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_cartesian()), 1)