def test_contruct_array_cartesian():
"""Test BaseTwoIndexAsymmetric.construct_array_cartesian."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont1, cont2, a=2: np.ones((1, 2, 1, 2)) * a
},
)
contractions.norm_cont = np.ones((1, 2))
test = Test([contractions], [contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones((2, 2)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((2, 2)) * 3)
with pytest.raises(TypeError):
test.construct_array_cartesian(bad_keyword=3)
test = Test([contractions, contractions], [contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones((4, 2)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((4, 2)) * 3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.ones((1, 2, 1, 5)) * a
)
},
)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_one.norm_cont = np.ones((1, 2))
cont_two.norm_cont = np.ones((1, 5))
test = Test([cont_one, cont_one], [cont_two])
assert np.allclose(test.construct_array_cartesian(), np.ones((4, 5)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((4, 5)) * 3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.ones((2, 2, 2, 5)) * a
)
},
)
cont_one.norm_cont = np.ones((2, 2))
cont_two.norm_cont = np.ones((2, 5))
test = Test([cont_one, cont_one], [cont_two])
assert np.allclose(test.construct_array_cartesian(), np.ones((8, 10)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((8, 10)) * 3)
def test_contractions():
"""Test BaseTwoIndexSymmetric.constractions."""
Test = disable_abstract(BaseTwoIndexSymmetric) # noqa: N806
cont = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
test = Test([cont])
assert test.contractions[0] == cont
def test_construct_array_mix_missing_conventions():
"""Test BaseFourIndexSymmetric.construct_array_mix with partially defined conventions."""
class SpecialShell(GeneralizedContractionShell):
@property
def angmom_components_sph(self):
"""Raise error in case undefined conventions are accessed."""
raise NotImplementedError
contractions = SpecialShell(1, np.array([1, 2, 3]), np.ones((1, 2)), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont1, cont2, cont3, cont4, a=2: np.arange(
(2 * 3) ** 4, dtype=float
).reshape(2, 3, 2, 3, 2, 3, 2, 3)
* a
)
},
)
test = Test([contractions, contractions])
assert np.allclose(
test.construct_array_cartesian(a=3), test.construct_array_mix(["cartesian"] * 2, a=3)
)
def test_contractions_two():
"""Test BaseTwoIndexAsymmetric.constractions_two."""
Test = disable_abstract(BaseTwoIndexAsymmetric) # noqa: N806
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
test = Test([cont_one], [cont_two])
assert test.contractions_two[0] == cont_two
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_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_contruct_array_cartesian():
"""Test BaseOneIndex.construct_array_cartesian."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
contractions.norm_cont = np.ones((1, 5))
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction":
lambda self, cont, a=2: np.ones((1, 5)) * a
},
)
test = Test([contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones(5) * 2)
assert np.allclose(test.construct_array_cartesian(a=3), np.ones(5) * 3)
with pytest.raises(TypeError):
test.construct_array_cartesian(bad_keyword=3)
test = Test([contractions, contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones(10) * 2)
assert np.allclose(test.construct_array_cartesian(a=3), np.ones(10) * 3)
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction":
lambda self, cont, a=2: np.ones((2, 5)) * a
},
)
contractions.norm_cont = np.ones((2, 5))
test = Test([contractions, contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones(20) * 2)
assert np.allclose(test.construct_array_cartesian(a=3), np.ones(20) * 3)
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction": lambda self, cont, a=2: np.ones((2, 5, 4)) * a
},
)
test = Test([contractions, contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones((20, 4)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((20, 4)) * 3)
def test_contruct_array_contraction():
"""Test BaseOneIndex.construct_array_contraction."""
# enable only the abstract method construct_array_contraction
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={"construct_array_contraction": BaseOneIndex.construct_array_contraction},
)
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
with pytest.raises(TypeError):
Test([contractions])
def test_contruct_array_lincomb():
"""Test BaseOneIndex.construct_array_lincomb."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
sph_transform = generate_transformation(
1, contractions.angmom_components_cart, contractions.angmom_components_sph, "left"
)
orb_transform = np.random.rand(3, 3)
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction": lambda self, cont, a=2: np.arange(
9, dtype=float
).reshape(1, 3, 3)
* a
},
)
test = Test([contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform, "cartesian"),
orb_transform.dot(np.arange(9).reshape(3, 3)) * 2,
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical"),
orb_transform.dot(sph_transform).dot(np.arange(9).reshape(3, 3)) * 2,
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical", a=3),
orb_transform.dot(sph_transform).dot(np.arange(9).reshape(3, 3)) * 3,
)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform, "bad")
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform, "spherical", bad_keyword=3)
orb_transform = np.random.rand(3, 6)
test = Test([contractions, contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical"),
orb_transform.dot(
np.vstack([sph_transform.dot(np.arange(9, dtype=float).reshape(3, 3)) * 2] * 2)
),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, ["spherical", "cartesian"]),
orb_transform.dot(
np.vstack(
[
sph_transform.dot(np.arange(9, dtype=float).reshape(3, 3)) * 2,
np.arange(9, dtype=float).reshape(3, 3) * 2,
]
)
),
)
def test_contruct_array_lincomb():
"""Test base.BaseGaussianRelatedArray.construct_array_lincomb."""
# enable only the abstract method construct_array_lincomb
Test = disable_abstract( # noqa: N806
BaseGaussianRelatedArray,
dict_overwrite={
"construct_array_lincomb": BaseGaussianRelatedArray.construct_array_lincomb
},
)
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
with pytest.raises(TypeError):
Test([contractions])
def test_construct_array_cartesian():
"""Test BaseFourIndexSymmetric.construct_array_cartesian."""
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones((1, 1)), np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([2, 3, 4]), np.ones((1, 1)), 2 * np.ones(1))
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont1, cont2, cont3, cont4: np.ones(
(
cont1.num_seg_cont,
cont1.num_cart,
cont2.num_seg_cont,
cont2.num_cart,
cont3.num_seg_cont,
cont3.num_cart,
cont4.num_seg_cont,
cont4.num_cart,
)
)
* cont1.exps
* cont2.exps
* cont3.exps
* cont4.exps
},
)
test = Test([cont_one, cont_two])
answer = np.zeros(
(cont_one.num_cart * cont_one.num_seg_cont + cont_two.num_cart * cont_two.num_seg_cont,) * 4
)
answer[:3, :3, :3, :3] = 1 * 1 * 1 * 1
answer[:3, :3, :3, 3:9] = 1 * 1 * 1 * 2
answer[:3, :3, 3:9, :3] = 1 * 1 * 2 * 1
answer[:3, :3, 3:9, 3:9] = 1 * 1 * 2 * 2
answer[:3, 3:9, :3, :3] = 1 * 2 * 1 * 1
answer[:3, 3:9, :3, 3:9] = 1 * 2 * 1 * 2
answer[:3, 3:9, 3:9, :3] = 1 * 2 * 2 * 1
answer[:3, 3:9, 3:9, 3:9] = 1 * 2 * 2 * 2
answer[3:9, :3, :3, :3] = 2 * 1 * 1 * 1
answer[3:9, :3, :3, 3:9] = 2 * 1 * 1 * 2
answer[3:9, :3, 3:9, :3] = 2 * 1 * 2 * 1
answer[3:9, :3, 3:9, 3:9] = 2 * 1 * 2 * 2
answer[3:9, 3:9, :3, :3] = 2 * 2 * 1 * 1
answer[3:9, 3:9, :3, 3:9] = 2 * 2 * 1 * 2
answer[3:9, 3:9, 3:9, :3] = 2 * 2 * 2 * 1
answer[3:9, 3:9, 3:9, 3:9] = 2 * 2 * 2 * 2
assert np.allclose(test.construct_array_cartesian(), answer)
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_construct_array_spherical():
"""Test BaseFourIndexSymmetric.construct_array_spherical."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
transform = generate_transformation(
1, contractions.angmom_components_cart, contractions.angmom_components_sph, "left"
)
# make symmetric
array = np.arange(81, dtype=float).reshape(3, 3, 3, 3)
array += np.einsum("ijkl->jikl", array)
array += np.einsum("ijkl->ijlk", array)
array += np.einsum("ijkl->klij", array)
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, cont_three, cont_four, a=2: array.reshape(
1, 3, 1, 3, 1, 3, 1, 3
)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions])
assert np.allclose(
test.construct_array_spherical(),
np.einsum("ijkl,ai,bj,ck,dl->abcd", array, transform, transform, transform, transform) * 2,
)
assert np.allclose(
test.construct_array_spherical(a=3),
np.einsum("ijkl,ai,bj,ck,dl->abcd", array, transform, transform, transform, transform) * 3,
)
with pytest.raises(TypeError):
test.construct_array_spherical(bad_keyword=3)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1), np.ones(1))
transform_one = generate_transformation(
1, cont_one.angmom_components_cart, cont_one.angmom_components_sph, "left"
)
transform_two = generate_transformation(
2, cont_two.angmom_components_cart, cont_two.angmom_components_sph, "left"
)
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, cont_three, cont_four: (
np.arange(
cont_one.num_cart
* cont_two.num_cart
* cont_three.num_cart
* cont_four.num_cart
* 2,
dtype=float,
).reshape(
1,
cont_one.num_cart,
1,
cont_two.num_cart,
1,
cont_three.num_cart,
1,
cont_four.num_cart,
2,
)
)
},
)
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two])
# NOTE: since the test subarray (output of construct_array_contraction) does not satisfy the
# symmetries of the two electron integral, only the last permutation is used. If this output
# satisfies the symmetries of two electron integrals, then all these permutations should result
# in the same array.
# FIXME: not a good test
assert np.allclose(
test.construct_array_spherical()[:3, :3, :3, :3],
np.einsum(
"ijklm->lkjim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 3 * 3 * 2).reshape(3, 3, 3, 3, 2),
transform_one,
transform_one,
transform_one,
transform_one,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, :3, :3, 3:],
np.einsum(
"ijklm->jiklm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 3 * 6 * 2).reshape(3, 3, 3, 6, 2),
transform_one,
transform_one,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, :3, 3:, :3],
np.einsum(
"ijklm->jilkm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 3 * 6 * 2).reshape(3, 3, 3, 6, 2),
transform_one,
transform_one,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, :3, 3:, 3:],
np.einsum(
"ijklm->jilkm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 6 * 6 * 2).reshape(3, 3, 6, 6, 2),
transform_one,
transform_one,
transform_two,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, 3:, :3, :3],
np.einsum(
"ijklm->kljim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 3 * 6 * 2).reshape(3, 3, 3, 6, 2),
transform_one,
transform_one,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, 3:, :3, 3:],
np.einsum(
"ijklm->klijm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 3 * 6 * 2).reshape(3, 6, 3, 6, 2),
transform_one,
transform_two,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, 3:, 3:, :3],
np.einsum(
"ijklm->kljim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 3 * 6 * 2).reshape(3, 6, 3, 6, 2),
transform_one,
transform_two,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[:3, 3:, 3:, 3:],
np.einsum(
"ijklm->ijlkm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 6 * 6 * 2).reshape(3, 6, 6, 6, 2),
transform_one,
transform_two,
transform_two,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, :3, :3, :3],
np.einsum(
"ijklm->lkjim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 3 * 6 * 2).reshape(3, 3, 3, 6, 2),
transform_one,
transform_one,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, :3, :3, 3:],
np.einsum(
"ijklm->lkijm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 3 * 6 * 2).reshape(3, 6, 3, 6, 2),
transform_one,
transform_two,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, :3, 3:, :3],
np.einsum(
"ijklm->lkjim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 3 * 6 * 2).reshape(3, 6, 3, 6, 2),
transform_one,
transform_two,
transform_one,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, :3, 3:, 3:],
np.einsum(
"ijklm->jilkm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 6 * 6 * 2).reshape(3, 6, 6, 6, 2),
transform_one,
transform_two,
transform_two,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, 3:, :3, :3],
np.einsum(
"ijklm->lkjim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 3 * 6 * 6 * 2).reshape(3, 3, 6, 6, 2),
transform_one,
transform_one,
transform_two,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, 3:, :3, 3:],
np.einsum(
"ijklm->lkijm",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 6 * 6 * 2).reshape(3, 6, 6, 6, 2),
transform_one,
transform_two,
transform_two,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, 3:, 3:, :3],
np.einsum(
"ijklm->lkjim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(3 * 6 * 6 * 6 * 2).reshape(3, 6, 6, 6, 2),
transform_one,
transform_two,
transform_two,
transform_two,
),
),
)
assert np.allclose(
test.construct_array_spherical()[3:, 3:, 3:, 3:],
np.einsum(
"ijklm->lkjim",
np.einsum(
"ijklm,ai,bj,ck,dl->abcdm",
np.arange(6 * 6 * 6 * 6 * 2).reshape(6, 6, 6, 6, 2),
transform_two,
transform_two,
transform_two,
transform_two,
),
),
)
def test_contruct_array_spherical():
"""Test BaseTwoIndexAsymmetric.construct_array_spherical."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
transform = generate_transformation(1, contractions.angmom_components_cart,
contractions.angmom_components_sph,
"left")
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.arange(9, dtype=float).reshape(1, 3, 1, 3)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions], [contractions])
assert np.allclose(
test.construct_array_spherical(),
transform.dot(np.arange(9).reshape(3, 3)).dot(transform.T) * 2,
)
assert np.allclose(
test.construct_array_spherical(a=3),
transform.dot(np.arange(9).reshape(3, 3)).dot(transform.T) * 3,
)
with pytest.raises(TypeError):
test.construct_array_spherical(bad_keyword=3)
test = Test([contractions, contractions], [contractions])
assert np.allclose(
test.construct_array_spherical(),
np.vstack(
[transform.dot(np.arange(9).reshape(3, 3).dot(transform.T)) * 2] *
2),
)
matrix = np.arange(36, dtype=float).reshape(2, 3, 2, 3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: matrix * a
},
)
contractions.norm_cont = np.ones((2, 3))
test = Test([contractions], [contractions])
assert np.allclose(
test.construct_array_spherical(),
np.vstack([
np.hstack([
transform.dot(matrix[0, :, 0, :]).dot(transform.T),
transform.dot(matrix[0, :, 1, :]).dot(transform.T),
]),
np.hstack([
transform.dot(matrix[1, :, 0, :]).dot(transform.T),
transform.dot(matrix[1, :, 1, :]).dot(transform.T),
]),
]) * 2,
)
test = Test([contractions, contractions], [contractions])
assert np.allclose(
test.construct_array_spherical(),
np.vstack([
np.hstack([
transform.dot(matrix[0, :, 0, :]).dot(transform.T),
transform.dot(matrix[0, :, 1, :]).dot(transform.T),
]),
np.hstack([
transform.dot(matrix[1, :, 0, :]).dot(transform.T),
transform.dot(matrix[1, :, 1, :]).dot(transform.T),
]),
] * 2) * 2,
)
def test_construct_array_lincomb():
"""Test BaseFourIndexSymmetric.construct_array_lincomb."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
sph_transform = generate_transformation(
1, contractions.angmom_components_cart, contractions.angmom_components_sph, "left"
)
orb_transform = np.random.rand(3, 3)
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, cont_three, cont_four, a=2: np.arange(
81, dtype=float
).reshape(1, 3, 1, 3, 1, 3, 1, 3)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform, "cartesian"),
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.einsum("ijkl->lkji", np.arange(81).reshape(3, 3, 3, 3)) * 2,
orb_transform,
orb_transform,
orb_transform,
orb_transform,
),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical"),
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.einsum("ijkl->lkji", np.arange(81).reshape(3, 3, 3, 3)) * 2,
sph_transform,
sph_transform,
sph_transform,
sph_transform,
),
orb_transform,
orb_transform,
orb_transform,
orb_transform,
),
)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform, "spherical", bad_keyword=3)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform, "bad", keyword=3)
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, cont_three, cont_four: (
np.arange(
cont_one.num_cart
* cont_two.num_cart
* cont_three.num_cart
* cont_four.num_cart,
dtype=float,
).reshape(
1,
cont_one.num_cart,
1,
cont_two.num_cart,
1,
cont_three.num_cart,
1,
cont_four.num_cart,
)
)
},
)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1), np.ones(1))
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two])
sph_transform_one = generate_transformation(
1, cont_one.angmom_components_cart, cont_one.angmom_components_sph, "left"
)
sph_transform_two = generate_transformation(
2, cont_two.angmom_components_cart, cont_two.angmom_components_sph, "left"
)
orb_transform = np.random.rand(8, 8)
# NOTE: since the test subarray (output of construct_array_contraction) does not satisfy the
# symmetries of the two electron integral, only the last permutation is used. If this output
# satisfies the symmetries of two electron integrals, then all these permutations should result
# in the same array.
# FIXME: not a good test
sph_array = np.concatenate(
[
np.concatenate(
[
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 3 * 3).reshape(3, 3, 3, 3),
sph_transform_one,
sph_transform_one,
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->jikl",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
sph_transform_two,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->jilk",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
sph_transform_two,
),
),
np.einsum(
"ijkl->jilk",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 6 * 6).reshape(3, 3, 6, 6),
sph_transform_one,
sph_transform_one,
sph_transform_two,
sph_transform_two,
),
),
],
axis=3,
),
],
axis=2,
),
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->klji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
sph_transform_two,
),
),
np.einsum(
"ijkl->klij",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_two,
sph_transform_one,
sph_transform_two,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->klji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_two,
sph_transform_one,
sph_transform_two,
),
),
np.einsum(
"ijkl->ijlk",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
sph_transform_two,
sph_transform_two,
sph_transform_two,
),
),
],
axis=3,
),
],
axis=2,
),
],
axis=1,
),
np.concatenate(
[
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
sph_transform_two,
),
),
np.einsum(
"ijkl->lkij",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_two,
sph_transform_one,
sph_transform_two,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_two,
sph_transform_one,
sph_transform_two,
),
),
np.einsum(
"ijkl->jilk",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
sph_transform_two,
sph_transform_two,
sph_transform_two,
),
),
],
axis=3,
),
],
axis=2,
),
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 6 * 6).reshape(3, 3, 6, 6),
sph_transform_one,
sph_transform_one,
sph_transform_two,
sph_transform_two,
),
),
np.einsum(
"ijkl->lkij",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
sph_transform_two,
sph_transform_two,
sph_transform_two,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
sph_transform_two,
sph_transform_two,
sph_transform_two,
),
),
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(6 * 6 * 6 * 6).reshape(6, 6, 6, 6),
sph_transform_two,
sph_transform_two,
sph_transform_two,
sph_transform_two,
),
),
],
axis=3,
),
],
axis=2,
),
],
axis=1,
),
]
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical"),
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
sph_array,
orb_transform,
orb_transform,
orb_transform,
orb_transform,
),
)
orb_transform = np.random.rand(9, 9)
sph_cart_array = np.concatenate(
[
np.concatenate(
[
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
np.arange(3 * 3 * 3 * 3).reshape(3, 3, 3, 3),
sph_transform_one,
sph_transform_one,
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->jikl",
np.einsum(
"ijkl,ai,bj,ck->abcl",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->jilk",
np.einsum(
"ijkl,ai,bj,ck->abcl",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->jilk",
np.einsum(
"ijkl,ai,bj->abkl",
np.arange(3 * 3 * 6 * 6).reshape(3, 3, 6, 6),
sph_transform_one,
sph_transform_one,
),
),
],
axis=3,
),
],
axis=2,
),
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->klji",
np.einsum(
"ijkl,ai,bj,ck->abcl",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->klij",
np.einsum(
"ijkl,ai,ck->ajcl",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_one,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->klji",
np.einsum(
"ijkl,ai,ck->ajcl",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->ijlk",
np.einsum(
"ijkl,ai->ajkl",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
),
),
],
axis=3,
),
],
axis=2,
),
],
axis=1,
),
np.concatenate(
[
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj,ck->abcl",
np.arange(3 * 3 * 3 * 6).reshape(3, 3, 3, 6),
sph_transform_one,
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->lkij",
np.einsum(
"ijkl,ai,ck->ajcl",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_one,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,ck->ajcl",
np.arange(3 * 6 * 3 * 6).reshape(3, 6, 3, 6),
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->jilk",
np.einsum(
"ijkl,ai->ajkl",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
),
),
],
axis=3,
),
],
axis=2,
),
np.concatenate(
[
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai,bj->abkl",
np.arange(3 * 3 * 6 * 6).reshape(3, 3, 6, 6),
sph_transform_one,
sph_transform_one,
),
),
np.einsum(
"ijkl->lkij",
np.einsum(
"ijkl,ai->ajkl",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
),
),
],
axis=3,
),
np.concatenate(
[
np.einsum(
"ijkl->lkji",
np.einsum(
"ijkl,ai->ajkl",
np.arange(3 * 6 * 6 * 6).reshape(3, 6, 6, 6),
sph_transform_one,
),
),
np.einsum(
"ijkl->lkji", np.arange(6 * 6 * 6 * 6).reshape(6, 6, 6, 6)
),
],
axis=3,
),
],
axis=2,
),
],
axis=1,
),
]
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, ("spherical", "cartesian")),
np.einsum(
"ijkl,ai,bj,ck,dl->abcd",
sph_cart_array,
orb_transform,
orb_transform,
orb_transform,
orb_transform,
),
)
def test_construct_array_mix_with_both_cartesian_and_spherical():
r"""Test construct_array_mix with both a P-Type Cartesian and D-Type Spherical contractions."""
num_pts, num_seg_shell = 1, 1
# Define the coefficients used to seperate which contraction block it is,
# Put it in a dictionary to avoid doing so many nested if-statements.
coeff_p_p_p_p_type = 2
coeff_p_p_p_d_type = 4
coeff_p_p_d_d_type = 5
coeff_p_d_p_p_type = 6
coeff_p_d_p_d_type = 8
coeff_p_d_d_d_type = 10
coeff_d_d_p_p_type = 12
coeff_d_d_p_d_type = 14
coeff_d_d_d_d_type = 16
coeff_dict = {
"1111": coeff_p_p_p_p_type,
"1112": coeff_p_p_p_d_type,
"1122": coeff_p_p_d_d_type,
"1211": coeff_p_d_p_p_type,
"1212": coeff_p_d_p_d_type,
"1222": coeff_p_d_d_d_type,
"2211": coeff_d_d_p_p_type,
"2212": coeff_d_d_p_d_type,
"2222": coeff_d_d_d_d_type,
}
def construct_array_cont(self, cont_one, cont_two, cont_three, cont_four):
output = np.ones(
cont_one.num_cart
* cont_two.num_cart
* cont_three.num_cart
* cont_four.num_cart
* num_pts,
dtype=float,
).reshape(
num_seg_shell,
cont_one.num_cart,
num_seg_shell,
cont_two.num_cart,
num_seg_shell,
cont_three.num_cart,
num_seg_shell,
cont_four.num_cart,
num_pts,
)
identifier = (
str(cont_one.angmom)
+ str(cont_two.angmom)
+ str(cont_three.angmom)
+ str(cont_four.angmom)
)
return output * coeff_dict[identifier]
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={"construct_array_contraction": construct_array_cont},
)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1), np.ones(1))
# Remove the dependence on norm constants.
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two])
# Should have shape (3 + 5, 3 + 5, NUM_PTS), due to the following:
# 3-> Number of P-type, 5->Number of Spherical D-type.
actual = test.construct_array_mix(["cartesian", "spherical"])[:, :, :, :, 0]
# Test P-type to P-type to P-Type To P-type i.e. (P, P, P, P)
assert np.allclose(actual[:3, :3, :3, :3], np.ones((3, 3)) * coeff_p_p_p_p_type)
# Test (P, P, P, D)
# Transformation matrix from normalized Cartesian to normalized Spherical,
# Transfers [xx, xy, xz, yy, yz, zz] to [S_{22}, S_{21}, C_{20}, C_{21}, C_{22}]
# Obtained form iodata website or can find it in Helgeker's book.
generate_transformation_array = np.array(
[
[0, 1, 0, 0, 0, 0],
[0, 0, 0, 0, 1, 0],
[-0.5, 0, 0, -0.5, 0, 1],
[0, 0, 1, 0, 0, 0],
[np.sqrt(3.0) / 2.0, 0, 0, -np.sqrt(3.0) / 2.0, 0, 0],
]
)
assert np.allclose(
actual[:3, :3, :3, 3:],
np.ones((3, 3, 3, 6)).dot(generate_transformation_array.T) * coeff_p_p_p_d_type,
)
assert np.allclose(
actual[:3, :3, 3:, :3],
np.einsum("ij,mnjl->mnil", generate_transformation_array, np.ones((3, 3, 6, 3)))
* coeff_p_p_p_d_type,
)
# Test (P, P, D, D), (D, D, P, P)
assert np.allclose(
actual[:3, :3, 3:, 3:],
np.einsum(
"ij,mnjl,pl->mnip",
generate_transformation_array,
np.ones((3, 3, 6, 6)),
generate_transformation_array,
)
* coeff_p_p_d_d_type,
)
assert np.allclose(actual[3:, 3:, :3, :3], actual[:3, :3, 3:, 3:].T) # Symmetry
# Test (P, D, P, D)
assert np.allclose(
actual[:3, 3:, :3, 3:],
np.einsum(
"ij,mjnl,pl->minp",
generate_transformation_array,
np.ones((3, 6, 3, 6)),
generate_transformation_array,
)
* coeff_p_d_p_d_type,
)
# Test (P, D, D, D), & (D, D, P, D)
assert np.allclose(
actual[:3, 3:, 3:, 3:],
np.einsum(
"in,mnjl,pl,oj->miop",
generate_transformation_array,
np.ones((3, 6, 6, 6)),
generate_transformation_array,
generate_transformation_array,
)
* coeff_p_d_d_d_type,
)
assert np.allclose(actual[3:, 3:, :3, 3:], np.einsum("ijkl->klij", actual[:3, 3:, 3:, 3:]))
# Test (D, D, D, D)
assert np.allclose(
actual[3:, 3:, 3:, 3:],
np.einsum(
"dm,in,mnjl,pl,oj->diop",
generate_transformation_array,
generate_transformation_array,
np.ones((6, 6, 6, 6)),
generate_transformation_array,
generate_transformation_array,
)
* coeff_d_d_d_d_type,
)
def test_construct_array_mix():
"""Test BaseFourIndex.construct_array_mix."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, cont_three, cont_four, a=2: np.arange(
81, dtype=float
).reshape(1, 3, 1, 3, 1, 3, 1, 3)
* a
)
},
)
test = Test([contractions])
assert np.allclose(test.construct_array_spherical(), test.construct_array_mix(["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3), test.construct_array_mix(["spherical"], a=3)
)
assert np.allclose(test.construct_array_cartesian(), test.construct_array_mix(["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3), test.construct_array_mix(["cartesian"], a=3)
)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, cont_three, cont_four: (
np.arange(
cont_one.num_cart
* cont_two.num_cart
* cont_three.num_cart
* cont_four.num_cart
* 2,
dtype=float,
).reshape(
1,
cont_one.num_cart,
1,
cont_two.num_cart,
1,
cont_three.num_cart,
1,
cont_four.num_cart,
2,
)
)
},
)
test = Test([cont_one, cont_two])
assert np.allclose(
test.construct_array_spherical(), test.construct_array_mix(["spherical"] * 2)
)
assert np.allclose(
test.construct_array_cartesian(), test.construct_array_mix(["cartesian"] * 2)
)
Test = disable_abstract( # noqa: N806
BaseFourIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, cont_three, cont_four: (
np.arange(
2
* cont_one.num_cart
* 2
* cont_two.num_cart
* 2
* cont_three.num_cart
* 2
* cont_four.num_cart
* 2,
dtype=float,
).reshape(
2,
cont_one.num_cart,
2,
cont_two.num_cart,
2,
cont_three.num_cart,
2,
cont_four.num_cart,
2,
)
)
},
)
cont_one.norm_cont = np.ones((2, cont_one.num_cart))
cont_two.norm_cont = np.ones((2, cont_two.num_cart))
test = Test([cont_one, cont_two])
assert np.allclose(
test.construct_array_spherical(), test.construct_array_mix(["spherical"] * 2)
)
assert np.allclose(
test.construct_array_cartesian(), test.construct_array_mix(["cartesian"] * 2)
)
# check coord_types type
with pytest.raises(TypeError):
test.construct_array_mix(np.array(["cartesian"] * 2), a=3),
# check coord_types content
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian", "something"], a=3),
# check coord_types length
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian"] * 3, a=3),
def test_contruct_array_cartesian():
"""Test BaseTwoIndexSymmetric.construct_array_cartesian."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont1, cont2, a=2: np.ones((1, 2, 1, 2)) * a
},
)
contractions.norm_cont = np.ones((1, 2))
test = Test([contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones((2, 2)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((2, 2)) * 3)
with pytest.raises(TypeError):
test.construct_array_cartesian(bad_keyword=3)
test = Test([contractions, contractions])
assert np.allclose(test.construct_array_cartesian(), np.ones((4, 4)) * 2)
assert np.allclose(test.construct_array_cartesian(a=3),
np.ones((4, 4)) * 3)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: (
np.arange(cont_one.num_cart * cont_two.num_cart, dtype=float).reshape(
1, cont_one.num_cart, 1, cont_two.num_cart
)
* a
)
},
)
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two])
assert np.allclose(
test.construct_array_cartesian(),
np.vstack([
np.hstack([
np.arange(9).reshape(3, 3).T * 2,
np.arange(18).reshape(3, 6) * 2
]),
np.hstack([
np.arange(18).reshape(3, 6).T * 2,
np.arange(36).reshape(6, 6).T * 2
]),
]),
)
assert np.allclose(
test.construct_array_cartesian(a=3),
np.vstack([
np.hstack([
np.arange(9).reshape(3, 3).T * 3,
np.arange(18).reshape(3, 6) * 3
]),
np.hstack([
np.arange(18).reshape(3, 6).T * 3,
np.arange(36).reshape(6, 6).T * 3
]),
]),
)
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: (
np.arange(cont_one.num_cart * cont_two.num_cart * 2, dtype=float).reshape(
1, cont_one.num_cart, 1, cont_two.num_cart, 2
)
* a
)
},
)
test = Test([cont_one, cont_two])
assert np.allclose(
test.construct_array_cartesian(),
np.vstack([
np.hstack([
np.swapaxes(np.arange(18).reshape(3, 3, 2), 0, 1) * 2,
np.arange(36).reshape(3, 6, 2) * 2,
]),
np.hstack([
np.swapaxes(np.arange(36).reshape(3, 6, 2), 0, 1) * 2,
np.swapaxes(np.arange(72).reshape(6, 6, 2), 0, 1) * 2,
]),
]),
)
assert np.allclose(
test.construct_array_cartesian(a=3),
np.concatenate(
[
np.concatenate(
[
np.swapaxes(np.arange(18).reshape(3, 3, 2), 0, 1) * 3,
np.arange(36).reshape(3, 6, 2) * 3,
],
axis=1,
),
np.concatenate(
[
np.swapaxes(np.arange(36).reshape(3, 6, 2), 0, 1) * 3,
np.swapaxes(np.arange(72).reshape(6, 6, 2), 0, 1) * 3,
],
axis=1,
),
],
axis=0,
),
)
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
# NOTE: assume that cont_one and cont_two will always be cont_one and cont_two defined
# above
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: np.arange(
2 * cont_one.num_cart * 2 * cont_two.num_cart, dtype=float
).reshape(2, cont_one.num_cart, 2, cont_two.num_cart)
* a
},
)
cont_one.norm_cont = np.ones((2, cont_one.num_cart))
cont_two.norm_cont = np.ones((2, cont_two.num_cart))
test = Test([cont_one, cont_two])
matrix_11 = np.arange(2 * cont_one.num_cart * 2 *
cont_one.num_cart).reshape(2, cont_one.num_cart, 2,
cont_one.num_cart)
matrix_12 = np.arange(2 * cont_one.num_cart * 2 *
cont_two.num_cart).reshape(2, cont_one.num_cart, 2,
cont_two.num_cart)
matrix_22 = np.arange(2 * cont_two.num_cart * 2 *
cont_two.num_cart).reshape(2, cont_two.num_cart, 2,
cont_two.num_cart)
assert np.allclose(
test.construct_array_cartesian(),
np.vstack([
np.hstack([
np.vstack([
np.hstack([matrix_11[0, :, 0, :], matrix_11[0, :, 1, :]]),
np.hstack([matrix_11[1, :, 0, :], matrix_11[1, :, 1, :]]),
]).T,
np.vstack([
np.hstack([matrix_12[0, :, 0, :], matrix_12[0, :, 1, :]]),
np.hstack([matrix_12[1, :, 0, :], matrix_12[1, :, 1, :]]),
]),
]),
np.hstack([
np.vstack([
np.hstack([matrix_12[0, :, 0, :], matrix_12[0, :, 1, :]]),
np.hstack([matrix_12[1, :, 0, :], matrix_12[1, :, 1, :]]),
]).T,
np.vstack([
np.hstack([matrix_22[0, :, 0, :], matrix_22[0, :, 1, :]]),
np.hstack([matrix_22[1, :, 0, :], matrix_22[1, :, 1, :]]),
]).T,
]),
]) * 2,
)
def test_contruct_array_lincomb():
"""Test BaseTwoIndexAsymmetric.construct_array_lincomb."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
sph_transform = generate_transformation(
1, contractions.angmom_components_cart,
contractions.angmom_components_sph, "left")
orb_transform_one = np.random.rand(3, 3)
orb_transform_two = np.random.rand(3, 3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.arange(9, dtype=float).reshape(1, 3, 1, 3)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions], [contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
"cartesian", "cartesian"),
orb_transform_one.dot(np.arange(9).reshape(3, 3)).dot(
orb_transform_two.T) * 2,
)
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
"spherical", "spherical"),
(orb_transform_one.dot(sph_transform).dot(np.arange(9).reshape(
3, 3)).dot(sph_transform.T).dot(orb_transform_two.T) * 2),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
"cartesian", "spherical"),
(orb_transform_one.dot(np.arange(9).reshape(3, 3)).dot(
sph_transform.T).dot(orb_transform_two.T) * 2),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
"spherical", "cartesian"),
(orb_transform_one.dot(sph_transform).dot(np.arange(9).reshape(
3, 3)).dot(orb_transform_two.T) * 2),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform_one,
orb_transform_two,
"spherical",
"spherical",
a=3),
(orb_transform_one.dot(sph_transform).dot(np.arange(9).reshape(
3, 3)).dot(sph_transform.T).dot(orb_transform_two.T) * 3),
)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform_one,
orb_transform_two,
"spherical",
"spherical",
bad_keyword=3)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform_one,
orb_transform_two,
"bad",
"spherical",
keyword=3)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform_one,
orb_transform_two,
"cartesian",
"bad",
keyword=3)
orb_transform_one = np.random.rand(3, 6)
orb_transform_two = np.random.rand(3, 3)
test = Test([contractions, contractions], [contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
"spherical", "spherical"),
orb_transform_one.dot(
np.vstack([
sph_transform.dot(np.arange(9).reshape(3, 3)).dot(
sph_transform.T) * 2
] * 2).dot(orb_transform_two.T)),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
["spherical", "cartesian"], "spherical"),
orb_transform_one.dot(
np.vstack([
sph_transform.dot(np.arange(9).reshape(3, 3)).dot(
sph_transform.T) * 2,
(np.arange(9).reshape(3, 3)).dot(sph_transform.T) * 2,
]).dot(orb_transform_two.T)),
)
orb_transform_one = np.random.rand(3, 3)
orb_transform_two = np.random.rand(3, 6)
test = Test([contractions], [contractions, contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, orb_transform_two,
"cartesian", ["spherical", "cartesian"]),
orb_transform_one.dot(
np.hstack([
(np.arange(9).reshape(3, 3)).dot(sph_transform.T) * 2,
np.arange(9).reshape(3, 3) * 2,
]).dot(orb_transform_two.T)),
)
assert np.allclose(
test.construct_array_lincomb(None, orb_transform_two, "cartesian",
["spherical", "cartesian"]),
np.hstack([(np.arange(9).reshape(3, 3)).dot(sph_transform.T) * 2,
np.arange(9).reshape(3, 3) * 2]).dot(orb_transform_two.T),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform_one, None, "cartesian",
["spherical", "cartesian"]),
orb_transform_one.dot(
np.hstack([
(np.arange(9).reshape(3, 3)).dot(sph_transform.T) * 2,
np.arange(9).reshape(3, 3) * 2,
])),
)
assert np.allclose(
test.construct_array_lincomb(None, None, "cartesian",
["spherical", "cartesian"]),
np.hstack([(np.arange(9).reshape(3, 3)).dot(sph_transform.T) * 2,
np.arange(9).reshape(3, 3) * 2]),
)
def test_contruct_array_spherical():
"""Test BaseOneIndex.construct_array_spherical."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
transform = generate_transformation(
1, contractions.angmom_components_cart, contractions.angmom_components_sph, "left"
)
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction": lambda self, cont, a=2: np.arange(
9, dtype=float
).reshape(1, 3, 3)
* a
},
)
test = Test([contractions])
assert np.allclose(
test.construct_array_spherical(), transform.dot(np.arange(9).reshape(3, 3)) * 2
)
assert np.allclose(
test.construct_array_spherical(a=3), transform.dot(np.arange(9).reshape(3, 3)) * 3
)
with pytest.raises(TypeError):
test.construct_array_spherical(bad_keyword=3)
test = Test([contractions, contractions])
assert np.allclose(
test.construct_array_spherical(),
np.vstack([transform.dot(np.arange(9).reshape(3, 3)) * 2] * 2),
)
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones((1, 2)), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont, a=2: np.arange(18, dtype=float).reshape(2, 3, 3) * a
)
},
)
test = Test([contractions])
assert np.allclose(
test.construct_array_spherical(),
np.vstack(
[
transform.dot(np.arange(9).reshape(3, 3)),
transform.dot(np.arange(9, 18).reshape(3, 3)),
]
)
* 2,
)
assert np.allclose(
test.construct_array_spherical(a=3),
np.vstack(
[
transform.dot(np.arange(9).reshape(3, 3)),
transform.dot(np.arange(9, 18).reshape(3, 3)),
]
)
* 3,
)
test = Test([contractions, contractions])
assert np.allclose(
test.construct_array_spherical(),
np.vstack(
[
transform.dot(np.arange(9).reshape(3, 3)),
transform.dot(np.arange(9, 18).reshape(3, 3)),
]
* 2
)
* 2,
)
def test_contruct_array_spherical():
"""Test BaseTwoIndexSymmetric.construct_array_spherical."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
transform = generate_transformation(1, contractions.angmom_components_cart,
contractions.angmom_components_sph,
"left")
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.arange(9, dtype=float).reshape(1, 3, 1, 3)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions])
assert np.allclose(
test.construct_array_spherical(),
(transform.dot(np.arange(9).reshape(3, 3)).dot(transform.T)).T * 2,
)
assert np.allclose(
test.construct_array_spherical(a=3),
(transform.dot(np.arange(9).reshape(3, 3)).dot(transform.T)).T * 3,
)
with pytest.raises(TypeError):
test.construct_array_spherical(bad_keyword=3)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
transform_one = generate_transformation(1, cont_one.angmom_components_cart,
cont_one.angmom_components_sph,
"left")
transform_two = generate_transformation(2, cont_two.angmom_components_cart,
cont_two.angmom_components_sph,
"left")
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: (
np.arange(cont_one.num_cart * cont_two.num_cart * 2, dtype=float).reshape(
1, cont_one.num_cart, 1, cont_two.num_cart, 2
)
* a
)
},
)
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two])
assert np.allclose(
test.construct_array_spherical(a=4),
np.concatenate(
[
np.concatenate(
[
np.tensordot(
transform_one,
np.tensordot(transform_one,
np.arange(18).reshape(3, 3, 2),
(1, 0)),
(1, 1),
) * 4,
np.swapaxes(
np.tensordot(
transform_two,
np.tensordot(transform_one,
np.arange(36).reshape(3, 6, 2),
(1, 0)),
(1, 1),
),
0,
1,
) * 4,
],
axis=1,
),
np.concatenate(
[
np.tensordot(
transform_two,
np.tensordot(transform_one,
np.arange(36).reshape(3, 6, 2),
(1, 0)),
(1, 1),
) * 4,
np.tensordot(
transform_two,
np.tensordot(transform_two,
np.arange(72).reshape(6, 6, 2),
(1, 0)),
(1, 1),
) * 4,
],
axis=1,
),
],
axis=0,
),
)
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: (
np.arange(2 * cont_one.num_cart * 2 * cont_two.num_cart, dtype=float).reshape(
2, cont_one.num_cart, 2, cont_two.num_cart
)
* a
)
},
)
cont_one.norm_cont = np.ones((2, cont_one.num_cart))
cont_two.norm_cont = np.ones((2, cont_two.num_cart))
test = Test([cont_one, cont_two])
matrix_11 = np.arange(2 * cont_one.num_cart * 2 *
cont_one.num_cart).reshape(2, cont_one.num_cart, 2,
cont_one.num_cart)
matrix_11 = np.swapaxes(np.tensordot(transform_one, matrix_11, (1, 1)), 0,
1)
matrix_11 = np.moveaxis(np.tensordot(transform_one, matrix_11, (1, 3)), 0,
3)
matrix_12 = np.arange(2 * cont_one.num_cart * 2 *
cont_two.num_cart).reshape(2, cont_one.num_cart, 2,
cont_two.num_cart)
matrix_12 = np.swapaxes(np.tensordot(transform_one, matrix_12, (1, 1)), 0,
1)
matrix_12 = np.moveaxis(np.tensordot(transform_two, matrix_12, (1, 3)), 0,
3)
matrix_22 = np.arange(2 * cont_two.num_cart * 2 *
cont_two.num_cart).reshape(2, cont_two.num_cart, 2,
cont_two.num_cart)
matrix_22 = np.swapaxes(np.tensordot(transform_two, matrix_22, (1, 1)), 0,
1)
matrix_22 = np.moveaxis(np.tensordot(transform_two, matrix_22, (1, 3)), 0,
3)
assert np.allclose(
test.construct_array_spherical(),
np.vstack([
np.hstack([
np.vstack([
np.hstack([matrix_11[0, :, 0, :], matrix_11[0, :, 1, :]]),
np.hstack([matrix_11[1, :, 0, :], matrix_11[1, :, 1, :]]),
]).T,
np.vstack([
np.hstack([matrix_12[0, :, 0, :], matrix_12[0, :, 1, :]]),
np.hstack([matrix_12[1, :, 0, :], matrix_12[1, :, 1, :]]),
]),
]),
np.hstack([
np.vstack([
np.hstack([matrix_12[0, :, 0, :], matrix_12[0, :, 1, :]]),
np.hstack([matrix_12[1, :, 0, :], matrix_12[1, :, 1, :]]),
]).T,
np.vstack([
np.hstack([matrix_22[0, :, 0, :], matrix_22[0, :, 1, :]]),
np.hstack([matrix_22[1, :, 0, :], matrix_22[1, :, 1, :]]),
]).T,
]),
]) * 2,
)
def test_construct_array_mix_with_both_cartesian_and_spherical():
r"""Test construct_array_mix with both a P-Type Cartesian and D-Type Spherical contractions."""
num_pts = 1
# Define the coefficients used to seperate which contraction block it is
coeff_p_p_type = 2
coeff_p_d_type = 4
coeff_d_p_type = 5
coeff_d_d_type = 6
def construct_array_cont(self, cont_one, cont_two):
if cont_one.angmom == 1:
if cont_two.angmom == 1:
# Return array with all values of "COEFF_P_PTYPE" with right size
output = (
np.ones(cont_one.num_cart * cont_two.num_cart * num_pts,
dtype=float).reshape(1, cont_one.num_cart, 1,
cont_two.num_cart, num_pts) *
coeff_p_p_type)
elif cont_two.angmom == 2:
# Return array with all values of "COEFF_P_D_TYPE" with right size
output = (
np.ones(cont_one.num_cart * cont_two.num_cart * num_pts,
dtype=float).reshape(1, cont_one.num_cart, 1,
cont_two.num_cart, num_pts) *
coeff_p_d_type)
if cont_one.angmom == 2:
if cont_two.angmom == 1:
# Return array with all values of "COEFF_P_PTYPE" with right size
output = (
np.ones(cont_one.num_cart * cont_two.num_cart * num_pts,
dtype=float).reshape(1, cont_one.num_cart, 1,
cont_two.num_cart, num_pts) *
coeff_d_p_type)
elif cont_two.angmom == 2:
# Return array with all values of "COEFF_D_D_TYPE" with right size
output = (
np.ones(cont_one.num_cart * cont_two.num_cart * num_pts,
dtype=float).reshape(1, cont_one.num_cart, 1,
cont_two.num_cart, num_pts) *
coeff_d_d_type)
return output
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={"construct_array_contraction": construct_array_cont},
)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
# Remove the dependence on norm constants.
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two], [cont_one, cont_two])
# Should have shape (3 + 5, 3 + 5, NUM_PTS), due to the following:
# 3-> Number of P-type, 5->Number of Spherical D-type.
actual = test.construct_array_mix(["cartesian", "spherical"],
["cartesian", "spherical"])[:, :, 0]
# Test P-type to P-type
assert np.allclose(actual[:3, :3], np.ones((3, 3)) * coeff_p_p_type)
# Test P-type to D-type
# Transformation matrix from normalized Cartesian to normalized Spherical,
# Transfers [xx, xy, xz, yy, yz, zz] to [S_{22}, S_{21}, C_{20}, C_{21}, C_{22}]
# Obtained form iodata website or can find it in Helgeker's book.
generate_transformation_array = np.array([
[0, 1, 0, 0, 0, 0],
[0, 0, 0, 0, 1, 0],
[-0.5, 0, 0, -0.5, 0, 1],
[0, 0, 1, 0, 0, 0],
[np.sqrt(3.0) / 2.0, 0, 0, -np.sqrt(3.0) / 2.0, 0, 0],
])
assert np.allclose(
actual[:3, 3:],
np.ones((3, 6)).dot(generate_transformation_array.T) * coeff_p_d_type)
assert np.allclose(
actual[3:, :3],
generate_transformation_array.dot(np.ones((6, 3))) * coeff_d_p_type)
# Test D-type to D-type.
assert np.allclose(
actual[3:, 3:],
generate_transformation_array.dot(
np.ones(6 * 6, dtype=float).reshape(6, 6) * 6).dot(
generate_transformation_array.T),
)
def test_contruct_array_mix():
"""Test BaseOneIndex.construct_array_mix."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction": lambda self, cont, a=2: np.arange(
9, dtype=float
).reshape(1, 3, 3)
* a
},
)
test = Test([contractions])
assert np.allclose(test.construct_array_spherical(), test.construct_array_mix(["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3), test.construct_array_mix(["spherical"], a=3)
)
assert np.allclose(test.construct_array_cartesian(), test.construct_array_mix(["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3), test.construct_array_mix(["cartesian"], a=3)
)
test = Test([contractions, contractions])
assert np.allclose(
test.construct_array_spherical(), test.construct_array_mix(["spherical"] * 2)
)
assert np.allclose(
test.construct_array_spherical(a=3), test.construct_array_mix(["spherical"] * 2, a=3)
)
assert np.allclose(
test.construct_array_cartesian(), test.construct_array_mix(["cartesian"] * 2)
)
assert np.allclose(
test.construct_array_cartesian(a=3), test.construct_array_mix(["cartesian"] * 2, a=3)
)
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones((1, 2)), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseOneIndex,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont, a=2: np.arange(18, dtype=float).reshape(2, 3, 3) * a
)
},
)
test = Test([contractions])
assert np.allclose(test.construct_array_spherical(), test.construct_array_mix(["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3), test.construct_array_mix(["spherical"], a=3)
)
assert np.allclose(test.construct_array_cartesian(), test.construct_array_mix(["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3), test.construct_array_mix(["cartesian"], a=3)
)
test = Test([contractions, contractions])
assert np.allclose(
test.construct_array_spherical(), test.construct_array_mix(["spherical"] * 2)
)
assert np.allclose(
test.construct_array_spherical(a=3), test.construct_array_mix(["spherical"] * 2, a=3)
)
assert np.allclose(
test.construct_array_cartesian(), test.construct_array_mix(["cartesian"] * 2)
)
assert np.allclose(
test.construct_array_cartesian(a=3), test.construct_array_mix(["cartesian"] * 2, a=3)
)
# check coord_types type
with pytest.raises(TypeError):
test.construct_array_mix(np.array(["cartesian"] * 2), a=3),
# check coord_types content
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian", "something"], a=3),
# check coord_types length
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian"] * 3, a=3),
def test_compare_two_asymm():
"""Test BaseTwoIndexSymmetric by comparing it against BaseTwoIndexAsymmetric."""
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
sph_orb_transform = np.random.rand(8, 8)
cart_orb_transform = np.random.rand(9, 9)
def construct_array_contraction(self, cont_one, cont_two, a=2):
"""Temporary symmetric function for testing."""
one_size = cont_one.num_cart
two_size = cont_two.num_cart
output = (np.arange(one_size)[None, :, None, None, None] +
np.arange(two_size)[None, None, None, :, None] +
np.arange(5, 10)[None, None, None, None, :]).astype(float)
return output * a
TestSymmetric = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": construct_array_contraction
},
)
TestAsymmetric = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": construct_array_contraction
},
)
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test_symm = TestSymmetric([cont_one, cont_two])
test_asymm = TestAsymmetric([cont_one, cont_two], [cont_one, cont_two])
assert np.allclose(
test_symm.construct_array_contraction(cont_one, cont_one),
test_asymm.construct_array_contraction(cont_one, cont_one),
)
assert np.allclose(
test_symm.construct_array_contraction(cont_one, cont_two),
test_asymm.construct_array_contraction(cont_one, cont_two),
)
assert np.allclose(
test_symm.construct_array_contraction(cont_two, cont_one),
test_asymm.construct_array_contraction(cont_two, cont_one),
)
assert np.allclose(
test_symm.construct_array_contraction(cont_two, cont_two),
test_asymm.construct_array_contraction(cont_two, cont_two),
)
assert np.allclose(test_symm.construct_array_cartesian(),
test_asymm.construct_array_cartesian())
assert np.allclose(test_symm.construct_array_spherical(),
test_asymm.construct_array_spherical())
assert np.allclose(
test_symm.construct_array_lincomb(sph_orb_transform, "spherical"),
test_asymm.construct_array_lincomb(sph_orb_transform,
sph_orb_transform, "spherical",
"spherical"),
)
assert np.allclose(
test_symm.construct_array_lincomb(cart_orb_transform, "cartesian"),
test_asymm.construct_array_lincomb(cart_orb_transform,
cart_orb_transform, "cartesian",
"cartesian"),
)
def test_contruct_array_mix():
"""Test BaseTwoIndexAsymmetric.construct_array_mix."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.arange(9, dtype=float).reshape(1, 3, 1, 3)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions], [contractions])
assert np.allclose(test.construct_array_spherical(),
test.construct_array_mix(["spherical"], ["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3),
test.construct_array_mix(["spherical"], ["spherical"], a=3),
)
assert np.allclose(test.construct_array_cartesian(),
test.construct_array_mix(["cartesian"], ["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3),
test.construct_array_mix(["cartesian"], ["cartesian"], a=3),
)
test = Test([contractions, contractions], [contractions])
assert np.allclose(
test.construct_array_spherical(),
test.construct_array_mix(["spherical"] * 2, ["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3),
test.construct_array_mix(["spherical"] * 2, ["spherical"], a=3),
)
assert np.allclose(
test.construct_array_cartesian(),
test.construct_array_mix(["cartesian"] * 2, ["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3),
test.construct_array_mix(["cartesian"] * 2, ["cartesian"], a=3),
)
matrix = np.arange(36, dtype=float).reshape(2, 3, 2, 3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexAsymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: matrix * a
},
)
contractions.norm_cont = np.ones((2, 3))
test = Test([contractions], [contractions])
assert np.allclose(test.construct_array_spherical(),
test.construct_array_mix(["spherical"], ["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3),
test.construct_array_mix(["spherical"], ["spherical"], a=3),
)
assert np.allclose(test.construct_array_cartesian(),
test.construct_array_mix(["cartesian"], ["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3),
test.construct_array_mix(["cartesian"], ["cartesian"], a=3),
)
test = Test([contractions, contractions], [contractions])
assert np.allclose(
test.construct_array_spherical(),
test.construct_array_mix(["spherical"] * 2, ["spherical"]))
assert np.allclose(
test.construct_array_spherical(a=3),
test.construct_array_mix(["spherical"] * 2, ["spherical"], a=3),
)
assert np.allclose(
test.construct_array_cartesian(),
test.construct_array_mix(["cartesian"] * 2, ["cartesian"]))
assert np.allclose(
test.construct_array_cartesian(a=3),
test.construct_array_mix(["cartesian"] * 2, ["cartesian"], a=3),
)
# check coord_types_one type
with pytest.raises(TypeError):
test.construct_array_mix(np.array(["cartesian"] * 2), ["cartesian"],
a=3),
# check coord_types_two type
with pytest.raises(TypeError):
test.construct_array_mix(["cartesian"] * 2,
np.array(["cartesian"]),
a=3),
# check coord_types_one content
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian", "something"], ["cartesian"],
a=3),
# check coord_types_one content
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian"] * 2, ["something"], a=3),
# check coord_types_one length
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian"] * 3, ["cartesian"], a=3),
# check coord_types_two length
with pytest.raises(ValueError):
test.construct_array_mix(["cartesian"] * 2, ["cartesian"] * 2, a=3),
def test_contruct_array_lincomb():
"""Test BaseTwoIndexSymmetric.construct_array_lincomb."""
contractions = GeneralizedContractionShell(1, np.array([1, 2, 3]),
np.ones(1), np.ones(1))
sph_transform = generate_transformation(
1, contractions.angmom_components_cart,
contractions.angmom_components_sph, "left")
orb_transform = np.random.rand(3, 3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": (
lambda self, cont_one, cont_two, a=2: np.arange(9, dtype=float).reshape(1, 3, 1, 3)
* a
)
},
)
contractions.norm_cont = np.ones((1, 3))
test = Test([contractions])
assert np.allclose(
test.construct_array_lincomb(orb_transform, "cartesian"),
(orb_transform.dot(np.arange(9).reshape(3, 3)).dot(orb_transform.T).T *
2),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical"),
(orb_transform.dot(sph_transform).dot(np.arange(9).reshape(3, 3)).dot(
sph_transform.T).dot(orb_transform.T).T * 2),
)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical", a=3),
(orb_transform.dot(sph_transform).dot(np.arange(9).reshape(3, 3)).dot(
sph_transform.T).dot(orb_transform.T).T * 3),
)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform, "spherical", bad_keyword=3)
with pytest.raises(TypeError):
test.construct_array_lincomb(orb_transform, "bad", keyword=3)
Test = disable_abstract( # noqa: N806
BaseTwoIndexSymmetric,
dict_overwrite={
"construct_array_contraction": lambda self, cont_one, cont_two, a=2: (
np.arange(cont_one.num_cart * cont_two.num_cart * 2, dtype=float).reshape(
1, cont_one.num_cart, 1, cont_two.num_cart, 2
)
* a
)
},
)
cont_one = GeneralizedContractionShell(1, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_two = GeneralizedContractionShell(2, np.array([1, 2, 3]), np.ones(1),
np.ones(1))
cont_one.norm_cont = np.ones((1, cont_one.num_cart))
cont_two.norm_cont = np.ones((1, cont_two.num_cart))
test = Test([cont_one, cont_two])
sph_transform_one = generate_transformation(
1, cont_one.angmom_components_cart, cont_one.angmom_components_sph,
"left")
sph_transform_two = generate_transformation(
2, cont_two.angmom_components_cart, cont_two.angmom_components_sph,
"left")
orb_transform = np.random.rand(8, 8)
assert np.allclose(
test.construct_array_lincomb(orb_transform, "spherical", a=4),
np.swapaxes(
np.tensordot(
orb_transform,
np.tensordot(
orb_transform,
np.concatenate(
[
np.concatenate(
[
np.tensordot(
sph_transform_one,
np.tensordot(
sph_transform_one,
np.arange(18).reshape(3, 3, 2),
(1, 0),
),
(1, 1),
) * 4,
np.swapaxes(
np.tensordot(
sph_transform_two,
np.tensordot(
sph_transform_one,
np.arange(36).reshape(3, 6, 2),
(1, 0),
),
(1, 1),
),
0,
1,
) * 4,
],
axis=1,
),
np.concatenate(
[
np.tensordot(
sph_transform_two,
np.tensordot(
sph_transform_one,
np.arange(36).reshape(3, 6, 2),
(1, 0),
),
(1, 1),
) * 4,
np.tensordot(
sph_transform_two,
np.tensordot(
sph_transform_two,
np.arange(72).reshape(6, 6, 2),
(1, 0),
),
(1, 1),
) * 4,
],
axis=1,
),
],
axis=0,
),
(1, 0),
),
(1, 1),
),
0,
1,
),
)
orb_transform = np.random.rand(9, 9)
assert np.allclose(
test.construct_array_lincomb(orb_transform, ("spherical", "cartesian"),
a=4),
np.swapaxes(
np.tensordot(
orb_transform,
np.tensordot(
orb_transform,
np.concatenate(
[
np.concatenate(
[
np.tensordot(
sph_transform_one,
np.tensordot(
sph_transform_one,
np.arange(18).reshape(3, 3, 2),
(1, 0),
),
(1, 1),
) * 4,
np.tensordot(
sph_transform_one,
np.arange(36).reshape(3, 6, 2),
(1, 0)) * 4,
],
axis=1,
),
np.concatenate(
[
np.swapaxes(
np.tensordot(
sph_transform_one,
np.arange(36).reshape(3, 6, 2),
(1, 0),
),
0,
1,
) * 4,
np.swapaxes(
np.arange(72).reshape(6, 6, 2), 0, 1) *
4,
],
axis=1,
),
],
axis=0,
),
(1, 0),
),
(1, 1),
),
0,
1,
),
)