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]
