def setUp(self):
super().setUp()
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"test_driver_hdf5.hdf5", "drivers/hdf5d"))
self.molecule = driver.run()
self.num_particles = (self.molecule.num_alpha, self.molecule.num_beta)
self.h2_op = fermionic_op_builder._build_fermionic_op(self.molecule)
def test_mapping(self):
""" Test mapping to qubit operator """
driver = HDF5Driver(hdf5_input=self.get_resource_path('test_driver_hdf5.hdf5',
'drivers/hdf5d'))
q_molecule = driver.run()
fermionic_op = fermionic_op_builder._build_fermionic_op(q_molecule)
mapper = JordanWignerMapper()
qubit_op = mapper.map(fermionic_op)
# Note: The PauliSumOp equals, as used in the test below, use the equals of the
# SparsePauliOp which in turn uses np.allclose() to determine equality of
# coeffs. So the reference operator above will be matched on that basis so
# we don't need to worry about tiny precision changes for any reason.
self.assertEqual(qubit_op, TestJordanWignerMapper.REF_H2)
def second_q_ops(self) -> List[SecondQuantizedOp]:
"""Returns a list of `SecondQuantizedOp` created based on a driver and transformations
provided.
Returns:
A list of `SecondQuantizedOp` in the following order: electronic operator,
total magnetization operator, total angular momentum operator, total particle number
operator, and (if available) x, y, z dipole operators.
"""
self._molecule_data = cast(QMolecule, self.driver.run())
self._molecule_data_transformed = cast(QMolecule, self._transform(self._molecule_data))
electronic_fermionic_op = _build_fermionic_op(self._molecule_data_transformed)
second_quantized_ops_list = [electronic_fermionic_op] + _create_all_aux_operators(
self._molecule_data_transformed)
return second_quantized_ops_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))
