def test_exps_setter(): """Test setter for GeneralizedContractionShell.exps.""" test = skip_init(GeneralizedContractionShell) test.exps = np.array([1.0, 2.0, 3.0]) assert ( isinstance(test._exps, np.ndarray) and test._exps.dtype == float and np.allclose(test._exps, np.array([1, 2, 3])) ) test = skip_init(GeneralizedContractionShell) test.coeffs = np.array([1.0, 2.0, 3.0]) test.exps = np.array([1.0, 2.0, 3.0]) assert ( isinstance(test._exps, np.ndarray) and test._exps.dtype == float and np.allclose(test._exps, np.array([1, 2, 3])) ) test = skip_init(GeneralizedContractionShell) with pytest.raises(TypeError): test.exps = [1, 2, 3] with pytest.raises(TypeError): test.exps = np.array([1, 2, 3], dtype=bool) with pytest.raises(ValueError): test.coeffs = np.array([1.0, 2.0, 3.0]) test.exps = np.array([4.0, 5.0]) with pytest.raises(ValueError): test.coeffs = np.array([[1.0], [2.0], [3.0]]) test.exps = np.array([4.0, 5.0])
def test_angmom_components_cart(): """Test GeneralizedContractionShell.angmom_components_cart.""" test = skip_init(GeneralizedContractionShell) test._angmom = 0 assert np.allclose(test.angmom_components_cart, [(0, 0, 0)]) test._angmom = 1 assert np.allclose(test.angmom_components_cart, [(1, 0, 0), (0, 1, 0), (0, 0, 1)]) test._angmom = 2 assert np.allclose( test.angmom_components_cart, [(2, 0, 0), (1, 1, 0), (1, 0, 1), (0, 2, 0), (0, 1, 1), (0, 0, 2)], ) test._angmom = 3 assert np.allclose( test.angmom_components_cart, [ (3, 0, 0), (2, 1, 0), (2, 0, 1), (1, 2, 0), (1, 1, 1), (1, 0, 2), (0, 3, 0), (0, 2, 1), (0, 1, 2), (0, 0, 3), ], ) test._angmom = 10 assert len(test.angmom_components_cart) == 11 * 12 / 2
def test_num_sph(): """Test GeneralizedContractionShell.num_sph.""" test = skip_init(GeneralizedContractionShell) last_num_sph = 1 for i in range(100): test._angmom = i assert test.num_sph == last_num_sph last_num_sph = test.num_sph + 2
def test_num_cart(): """Test GeneralizedContractionShell.num_cart.""" test = skip_init(GeneralizedContractionShell) last_num_cart = 0 for i in range(100): test._angmom = i assert test.num_cart == last_num_cart + i + 1 last_num_cart = test.num_cart
def test_init(): """Test BaseFourIndexSymmetric.__init__.""" Test = disable_abstract(BaseFourIndexSymmetric) # noqa: N806 test = skip_init(Test) contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1)) Test.__init__(test, [contractions]) assert test._axes_contractions[0][0] == contractions with pytest.raises(TypeError): Test.__init__(test, [contractions], [contractions])
def test_init(): """Test BaseOneIndex.__init__.""" Test = disable_abstract(BaseOneIndex) # noqa: N806 test = skip_init(Test) contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1)) Test.__init__(test, [contractions]) assert test._axes_contractions == ((contractions,),) with pytest.raises(TypeError): Test.__init__(test, [contractions], [contractions])
def test_angmom_components_sph(): """Test GeneralizedContractionShell.angmom_components_sph.""" test = skip_init(GeneralizedContractionShell) test._angmom = 0 assert np.allclose(test.angmom_components_sph, (0,)) test._angmom = 1 assert np.allclose(test.angmom_components_sph, (-1, 0, 1)) test._angmom = 2 assert np.allclose(test.angmom_components_sph, (-2, -1, 0, 1, 2)) test._angmom = 3 assert np.allclose(test.angmom_components_sph, (-3, -2, -1, 0, 1, 2, 3))
def test_angmom_components_sph(): """Test GeneralizedContractionShell.angmom_components_sph.""" test = skip_init(GeneralizedContractionShell) test._angmom = 0 assert test.angmom_components_sph == ("c0",) test._angmom = 1 assert test.angmom_components_sph == ("s1", "c0", "c1") test._angmom = 2 assert test.angmom_components_sph == ("s2", "s1", "c0", "c1", "c2") test._angmom = 3 assert test.angmom_components_sph == ("s3", "s2", "s1", "c0", "c1", "c2", "c3")
def test_angmom_setter(): """Test setter for GeneralizedContractionShell.angmom.""" test = skip_init(GeneralizedContractionShell) test.angmom = 1 assert isinstance(test._angmom, int) and test._angmom == 1 test.angmom = 0 assert isinstance(test._angmom, int) and test._angmom == 0 with pytest.raises(ValueError): test.angmom = -2 with pytest.raises(TypeError): test.angmom = "0" with pytest.raises(TypeError): test.angmom = 0.0 with pytest.raises(TypeError): test.angmom = None
def test_coord_setter(): """Test setter for GeneralizedContractionShell.coord.""" test = skip_init(GeneralizedContractionShell) test.coord = np.array([1.0, 2.0, 3.0]) assert ( isinstance(test._coord, np.ndarray) and test._coord.dtype == float and np.allclose(test._coord, np.array([1, 2, 3])) ) test.coord = np.array([1, 2, 3]) assert ( isinstance(test._coord, np.ndarray) and test._coord.dtype == float and np.allclose(test._coord, np.array([1, 2, 3])) ) with pytest.raises(TypeError): test.coord = [1, 2, 3] with pytest.raises(TypeError): test.coord = np.array([1, 2]) with pytest.raises(TypeError): test.coord = np.array([1, 2, 3], dtype=bool)
def test_init(): """Test base.BaseGaussianRelatedArray.""" Test = disable_abstract(BaseGaussianRelatedArray) # noqa: N806 test = skip_init(Test) contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1)) assert not hasattr(test, "_axes_contractions") with pytest.raises(TypeError): Test.__init__(test, set([contractions])) with pytest.raises(ValueError): Test.__init__(test, []) with pytest.raises(TypeError): Test.__init__(test, [1]) with pytest.raises(TypeError): Test.__init__(test, [contractions.__dict__]) Test.__init__(test, [contractions]) assert test._axes_contractions == ((contractions, ), ) Test.__init__(test, [contractions, contractions]) assert test._axes_contractions == ((contractions, contractions), ) Test.__init__(test, [contractions, contractions], [contractions]) assert test._axes_contractions == ((contractions, contractions), (contractions, ))
def test_exps_getter(): """Test getter for GeneralizedContractionShell.exps.""" test = skip_init(GeneralizedContractionShell) test._exps = [2.0, 3.0] assert test.exps == [2.0, 3.0]
def test_angmom_getter(): """Test getter for GeneralizedContractionShell.angmom.""" test = skip_init(GeneralizedContractionShell) test._angmom = 1 assert test.angmom == 1
def test_coord_getter(): """Test getter for GeneralizedContractionShell.coord.""" test = skip_init(GeneralizedContractionShell) test._coord = 2 assert test.coord == 2
def test_num_seg_cont(): """Test GeneralizedContractionShell.num_seg_cont.""" test = skip_init(GeneralizedContractionShell) test._coeffs = np.random.rand(10, 21) assert test.num_seg_cont == 21
def test_coeffs_getter(): """Test getter for GeneralizedContractionShell.coeffs.""" test = skip_init(GeneralizedContractionShell) test._coeffs = [2.0, 3.0] assert test.coeffs == [2.0, 3.0]