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"])