def _create_dipole_ops(
q_molecule: QMolecule, ) -> Tuple[FermionicOp, FermionicOp, FermionicOp]:
x_dipole_operator = build_ferm_op_from_ints(q_molecule.x_dipole_integrals)
y_dipole_operator = build_ferm_op_from_ints(q_molecule.y_dipole_integrals)
z_dipole_operator = build_ferm_op_from_ints(q_molecule.z_dipole_integrals)
return x_dipole_operator, y_dipole_operator, z_dipole_operator
def test_aux_ops_reusability(self):
""" Test that the auxiliary operators can be reused """
# Regression test against #1475
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
modes = 4
h_1 = np.eye(modes, dtype=complex)
h_2 = np.zeros((modes, modes, modes, modes))
aux_ops = [build_ferm_op_from_ints(h_1, h_2)]
aux_ops_copy = copy.deepcopy(aux_ops)
_ = calc.solve(self.electronic_structure_problem)
assert all(frozenset(a.to_list()) == frozenset(b.to_list())
for a, b in zip(aux_ops, aux_ops_copy))
def test_aux_ops_reusability(self):
"""Test that the auxiliary operators can be reused"""
# Regression test against #1475
solver = VQEUCCFactory(QuantumInstance(BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(self.qubit_converter, solver)
modes = 4
h_1 = np.eye(modes, dtype=complex)
h_2 = np.zeros((modes, modes, modes, modes))
aux_ops = [build_ferm_op_from_ints(h_1, h_2)]
aux_ops_copy = copy.deepcopy(aux_ops)
_ = calc.solve(self.problem)
assert all(
frozenset(a.to_list()) == frozenset(b.to_list()) for a, b in zip(aux_ops, aux_ops_copy)
)
def test_build_fermionic_op_from_ints_both(self):
"""Tests that the correct FermionicOp is built from 1- and 2-body integrals."""
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_ferm_op_from_ints(
q_molecule.one_body_integrals, q_molecule.two_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))
def _create_total_particle_num_op(q_molecule: QMolecule) -> FermionicOp:
num_modes = q_molecule.one_body_integrals.shape[0]
return build_ferm_op_from_ints(*calc_total_particle_num_ints(num_modes))
