def test_build_fermionic_op_from_ints_one(self):
"""Tests that the correct FermionicOp is built from 1-body integrals."""
expected_num_of_terms_ferm_op = 16
expected_fermionic_op_path = self.get_resource_path(
"H2_631g_ferm_op_one_int",
"problems/second_quantization/electronic/resources",
)
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(
hdf5_input=self.get_resource_path(
"H2_631g.hdf5", "transformers/second_quantization/electronic"
)
)
driver_result = driver.run()
electronic_energy = cast(ElectronicEnergy, driver_result.get_property(ElectronicEnergy))
reduced = ElectronicEnergy(
[electronic_energy.get_electronic_integral(ElectronicBasis.MO, 1)]
)
fermionic_op = reduced.second_q_ops()[0]
with self.subTest("Check type of fermionic operator"):
assert isinstance(fermionic_op, FermionicOp)
with self.subTest("Check expected number of terms in a fermionic operator."):
assert len(fermionic_op) == expected_num_of_terms_ferm_op
with self.subTest("Check expected content of a fermionic operator."):
assert all(
s[0] == t[0] and np.isclose(s[1], t[1])
for s, t in zip(fermionic_op.to_list(), expected_fermionic_op)
)
def test_second_q_ops_with_active_space(self):
"""Tests that the correct second quantized operator is created if an active space
transformer is provided."""
expected_num_of_sec_quant_ops = 7
expected_fermionic_op_path = self.get_resource_path(
'H2_631g_ferm_op_active_space', 'problems/second_quantization/'
'electronic/resources')
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(
hdf5_input=self.get_resource_path('H2_631g.hdf5', 'transformers'))
trafo = ActiveSpaceTransformer(num_electrons=2,
num_molecular_orbitals=2)
electronic_structure_problem = ElectronicStructureProblem(
driver, [trafo])
second_quantized_ops = electronic_structure_problem.second_q_ops()
electr_sec_quant_op = second_quantized_ops[0]
with self.subTest(
"Check expected length of the list of second quantized operators."
):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest(
"Check types in the list of second quantized operators."):
for second_quantized_op in second_quantized_ops:
assert isinstance(second_quantized_op, SecondQuantizedOp)
with self.subTest(
"Check components of electronic second quantized operator."):
assert all(s[0] == t[0] and np.isclose(s[1], t[1]) for s, t in zip(
expected_fermionic_op, electr_sec_quant_op.to_list()))
def test_second_q_ops_without_transformers(self):
"""Tests that the list of second quantized operators is created if no transformers
provided."""
expected_num_of_sec_quant_ops = 7
expected_fermionic_op_path = self.get_resource_path(
"H2_631g_ferm_op_two_ints",
"problems/second_quantization/electronic/resources",
)
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(hdf5_input=self.get_resource_path("H2_631g.hdf5", "transformers"))
electronic_structure_problem = ElectronicStructureProblem(driver)
second_quantized_ops = electronic_structure_problem.second_q_ops()
electr_sec_quant_op = second_quantized_ops[0]
with self.subTest("Check expected length of the list of second quantized operators."):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest("Check types in the list of second quantized operators."):
for second_quantized_op in second_quantized_ops:
assert isinstance(second_quantized_op, SecondQuantizedOp)
with self.subTest("Check components of electronic second quantized operator."):
assert all(
s[0] == t[0] and np.isclose(s[1], t[1])
for s, t in zip(expected_fermionic_op, electr_sec_quant_op.to_list())
)
def test_second_q_ops_with_active_space(self):
"""Tests that the correct second quantized operator is created if an active space
transformer is provided."""
expected_num_of_sec_quant_ops = 7
expected_fermionic_op_path = self.get_resource_path(
"H2_631g_ferm_op_active_space",
"problems/second_quantization/electronic/resources",
)
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=DeprecationWarning)
driver = LegacyHDF5Driver(hdf5_input=self.get_resource_path(
"H2_631g.hdf5", "transformers/second_quantization/electronic"))
trafo = LegacyActiveSpaceTransformer(num_electrons=2,
num_molecular_orbitals=2)
electronic_structure_problem = ElectronicStructureProblem(
driver, [trafo])
second_quantized_ops = electronic_structure_problem.second_q_ops()
electr_sec_quant_op = second_quantized_ops[0]
with self.subTest("Check that the correct properties are/aren't None"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=DeprecationWarning)
# legacy driver used, molecule_data should not be None
self.assertIsNotNone(
electronic_structure_problem.molecule_data)
# transformer used, molecule_data_transformed should not be None
self.assertIsNotNone(
electronic_structure_problem.molecule_data_transformed)
# converted properties should never be None
self.assertIsNotNone(electronic_structure_problem.grouped_property)
self.assertIsNotNone(
electronic_structure_problem.grouped_property_transformed)
with self.subTest(
"Check that the deprecated molecule_data property is not None"
):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=DeprecationWarning)
self.assertIsNotNone(
electronic_structure_problem.molecule_data)
with self.subTest(
"Check expected length of the list of second quantized operators."
):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest(
"Check types in the list of second quantized operators."):
for second_quantized_op in second_quantized_ops:
assert isinstance(second_quantized_op, SecondQuantizedOp)
with self.subTest(
"Check components of electronic second quantized operator."):
assert all(s[0] == t[0] and np.isclose(s[1], t[1]) for s, t in zip(
expected_fermionic_op, electr_sec_quant_op.to_list()))
def test_second_q_ops_without_transformers(self):
"""Tests that the list of second quantized operators is created if no transformers
provided."""
expected_num_of_sec_quant_ops = 7
expected_fermionic_op_path = self.get_resource_path(
"H2_631g_ferm_op_two_ints",
"problems/second_quantization/electronic/resources",
)
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"H2_631g.hdf5", "transformers/second_quantization/electronic"))
electronic_structure_problem = ElectronicStructureProblem(driver)
second_quantized_ops = electronic_structure_problem.second_q_ops()
electr_sec_quant_op = second_quantized_ops[
electronic_structure_problem.main_property_name]
second_quantized_ops = list(second_quantized_ops.values())
with self.subTest("Check that the correct properties are/aren't None"):
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=DeprecationWarning)
# new driver used, molecule_data* should be None
self.assertIsNone(electronic_structure_problem.molecule_data)
self.assertIsNone(
electronic_structure_problem.molecule_data_transformed)
# converted properties should never be None
self.assertIsNotNone(electronic_structure_problem.grouped_property)
self.assertIsNotNone(
electronic_structure_problem.grouped_property_transformed)
with self.subTest(
"Check expected length of the list of second quantized operators."
):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest(
"Check types in the list of second quantized operators."):
for second_quantized_op in second_quantized_ops:
assert isinstance(second_quantized_op, SecondQuantizedOp)
with self.subTest(
"Check components of electronic second quantized operator."):
assert all(s[0] == t[0] and np.isclose(s[1], t[1]) for s, t in zip(
expected_fermionic_op, electr_sec_quant_op.to_list()))
def test_build_fermionic_op(self):
"""Tests that the correct FermionicOp is built from QMolecule."""
expected_num_of_terms_ferm_op = 184
expected_fermionic_op_path = self.get_resource_path(
'H2_631g_ferm_op_two_ints', 'problems/second_quantization/'
'electronic/resources')
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(
hdf5_input=self.get_resource_path('H2_631g.hdf5', 'transformers'))
q_molecule = driver.run()
fermionic_op = fermionic_op_builder._build_fermionic_op(q_molecule)
with self.subTest("Check type of fermionic operator"):
assert isinstance(fermionic_op, FermionicOp)
with self.subTest(
"Check expected number of terms in a fermionic operator."):
assert len(fermionic_op) == expected_num_of_terms_ferm_op
with self.subTest("Check expected content of a fermionic operator."):
assert all(
s[0] == t[0] and np.isclose(s[1], t[1])
for s, t in zip(fermionic_op.to_list(), expected_fermionic_op))
def test_build_fermionic_op_from_ints_one(self):
"""Tests that the correct FermionicOp is built from 1-body integrals."""
expected_num_of_terms_ferm_op = 16
expected_fermionic_op_path = self.get_resource_path(
"H2_631g_ferm_op_one_int",
"problems/second_quantization/electronic/resources",
)
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(
hdf5_input=self.get_resource_path("H2_631g.hdf5", "transformers"))
q_molecule = driver.run()
fermionic_op = fermionic_op_builder.build_ferm_op_from_ints(
q_molecule.one_body_integrals)
with self.subTest("Check type of fermionic operator"):
assert isinstance(fermionic_op, FermionicOp)
with self.subTest(
"Check expected number of terms in a fermionic operator."):
assert len(fermionic_op) == expected_num_of_terms_ferm_op
with self.subTest("Check expected content of a fermionic operator."):
assert all(
s[0] == t[0] and np.isclose(s[1], t[1])
for s, t in zip(fermionic_op.to_list(), expected_fermionic_op))
