def wavefunction_data_fixture(result_data_fixture):
bas = basis.BasisSet(name="custom_basis",
center_data=center_data,
atom_map=["bs_sto3g_o", "bs_sto3g_h", "bs_sto3g_h"])
c_matrix = np.random.rand(bas.nbf, bas.nbf)
result_data_fixture["protocols"] = {"wavefunction": "all"}
result_data_fixture["wavefunction"] = {
"basis": bas,
"restricted": True,
"scf_orbitals_a": c_matrix,
"orbitals_a": "scf_orbitals_a",
}
return result_data_fixture
def test_basis_set_build():
bas = basis.BasisSet(
name="custom_basis",
center_data=center_data,
atom_map=["bs_sto3g_o", "bs_sto3g_h", "bs_sto3g_h", "bs_def2tzvp_zr"])
assert len(bas.center_data) == 3
assert len(bas.atom_map) == 4
assert bas.nbf == 21
es = bas.center_data["bs_sto3g_o"].electron_shells
assert es[0].is_contracted() is False
assert es[1].is_contracted() is False
assert es[2].is_contracted()
def test_basis_set_build(request):
bas = basis.BasisSet(
name="custom_basis",
center_data=center_data,
atom_map=["bs_sto3g_o", "bs_sto3g_h", "bs_sto3g_h", "bs_def2tzvp_zr"],
)
drop_qcsk(bas, request.node.name)
assert len(bas.center_data) == 3
assert len(bas.atom_map) == 4
assert bas.nbf == 21
es = bas.center_data["bs_sto3g_o"].electron_shells
assert es[0].is_contracted() is False
assert es[1].is_contracted() is False
assert es[2].is_contracted()
assert es[0].exponents == [130.70939, 23.808861, 6.4436089]
assert es[0].coefficients == [[0.15432899, 0.53532814, 0.44463454]]
def test_basis_map_raises():
with pytest.raises(ValueError) as e:
assert basis.BasisSet(name="custom_basis",
center_data=center_data,
atom_map=["something_odd"])
def test_basis_set_build():
assert basis.BasisSet(basis_name="custom_basis",
basis_data=basis_data,
basis_atom_map=["bs_sto3g_o", "bs_sto3g_h", "bs_sto3g_h", "bs_def2tzvp_zr"])
