def test_mapping(self):
"""Test mapping to qubit operator"""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"test_driver_hdf5.hdf5", "drivers/second_quantization/hdf5d"))
driver_result = driver.run()
fermionic_op = driver_result.second_q_ops()["ElectronicEnergy"]
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 test_return_groundstate(self):
"""Test the VQEClient yields a ground state solver that returns the ground state."""
for use_deprecated in [False, True]:
vqe, _ = self.get_standard_program(use_deprecated=use_deprecated)
qubit_converter = QubitConverter(JordanWignerMapper())
gss = GroundStateEigensolver(qubit_converter, vqe)
self.assertTrue(gss.returns_groundstate)
def test_fermionic_gaussian_state(self):
"""Test preparing fermionic Gaussian states."""
n_orbitals = 5
converter = QubitConverter(JordanWignerMapper())
quad_ham = random_quadratic_hamiltonian(n_orbitals, seed=5957)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = quad_ham.diagonalizing_bogoliubov_transform()
fermionic_op = quad_ham.to_fermionic_op()
qubit_op = converter.convert(fermionic_op)
matrix = qubit_op.to_matrix()
occupied_orbitals_lists = [
[],
[0],
[3],
[0, 1],
[2, 4],
[1, 3, 4],
range(n_orbitals),
]
for occupied_orbitals in occupied_orbitals_lists:
circuit = FermionicGaussianState(transformation_matrix,
occupied_orbitals,
qubit_converter=converter)
final_state = np.array(Statevector(circuit))
eig = np.sum(
orbital_energies[occupied_orbitals]) + transformed_constant
np.testing.assert_allclose(matrix @ final_state,
eig * final_state,
atol=1e-7)
def test_z2_symmetry(self):
"""Test mapping to qubit operator with z2 symmetry tapering"""
z2_sector = [-1, 1, -1]
def finder(z2_symmetries: Z2Symmetries) -> Optional[List[int]]:
return z2_sector if not z2_symmetries.is_empty() else None
def find_none(_z2_symmetries: Z2Symmetries) -> Optional[List[int]]:
return None
mapper = JordanWignerMapper()
qubit_conv = QubitConverter(mapper, z2symmetry_reduction="auto")
with self.subTest(
"Locator returns None, should be untapered operator"):
qubit_op = qubit_conv.convert(self.h2_op, sector_locator=find_none)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW)
qubit_op = qubit_conv.convert(self.h2_op, sector_locator=finder)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED)
with self.subTest("convert_match()"):
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED)
self.assertIsNone(qubit_conv.num_particles)
self.assertListEqual(qubit_conv.z2symmetries.tapering_values,
z2_sector)
def setUp(self):
super().setUp()
algorithm_globals.random_seed = 8
try:
self.driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.75',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitNatureError:
self.skipTest('PYSCF driver does not appear to be installed')
self.reference_energies = [
-1.8427016, -1.8427016 + 0.5943372, -1.8427016 + 0.95788352,
-1.8427016 + 1.5969296
]
self.qubit_converter = QubitConverter(JordanWignerMapper())
self.electronic_structure_problem = ElectronicStructureProblem(
self.driver)
solver = NumPyEigensolver()
self.ref = solver
self.quantum_instance = QuantumInstance(
BasicAer.get_backend('statevector_simulator'),
seed_transpiler=90,
seed_simulator=12)
def setUp(self):
super().setUp()
algorithm_globals.random_seed = 8
self.driver = PySCFDriver(
atom="H .0 .0 .0; H .0 .0 0.75",
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto3g",
)
self.reference_energies = [
-1.8427016,
-1.8427016 + 0.5943372,
-1.8427016 + 0.95788352,
-1.8427016 + 1.5969296,
]
self.qubit_converter = QubitConverter(JordanWignerMapper())
self.electronic_structure_problem = ElectronicStructureProblem(
self.driver)
solver = NumPyEigensolver()
self.ref = solver
self.quantum_instance = QuantumInstance(
BasicAer.get_backend("statevector_simulator"),
seed_transpiler=90,
seed_simulator=12,
)
def __init__(
self,
transformation_matrix: np.ndarray,
qubit_converter: Optional[QubitConverter] = None,
validate: bool = True,
rtol: float = 1e-5,
atol: float = 1e-8,
**circuit_kwargs,
) -> None:
r"""
Args:
transformation_matrix: The matrix :math:`W` that specifies the coefficients of the
new creation operators in terms of the original creation operators.
Should be either :math:`N \times N` or :math:`N \times 2N`.
qubit_converter: The qubit converter. The default behavior is to create
one using the call `QubitConverter(JordanWignerMapper())`.
validate: Whether to validate the inputs.
rtol: Relative numerical tolerance for input validation.
atol: Absolute numerical tolerance for input validation.
circuit_kwargs: Keyword arguments to pass to the QuantumCircuit initializer.
Raises:
ValueError: transformation_matrix must be a 2-dimensional array.
ValueError: transformation_matrix must have orthonormal rows.
ValueError: transformation_matrix does not describe a valid transformation
of fermionic ladder operators. If the transformation matrix is
:math:`N \times N`, then it should be unitary.
If the transformation matrix is :math:`N \times 2N`, then it should have the block form
:math:`(W_1 \quad W_2)` where :math:`W_1 W_1^\dagger + W_2 W_2^\dagger = I` and
:math:`W_1 W_2^T + W_2 W_1^T = 0`.
NotImplementedError: Currently, only the Jordan-Wigner Transform is supported.
Please use
:class:`qiskit_nature.mappers.second_quantization.JordanWignerMapper`
to construct the qubit mapper.
"""
if validate:
_validate_transformation_matrix(transformation_matrix,
rtol=rtol,
atol=atol)
if qubit_converter is None:
qubit_converter = QubitConverter(JordanWignerMapper())
n, _ = transformation_matrix.shape
register = QuantumRegister(n)
super().__init__(register, **circuit_kwargs)
if isinstance(qubit_converter.mapper, JordanWignerMapper):
operations = _bogoliubov_transform_jw(register,
transformation_matrix)
for gate, qubits in operations:
self.append(gate, qubits)
else:
raise NotImplementedError(
"Currently, only the Jordan-Wigner Transform is supported. "
"Please use "
"qiskit_nature.mappers.second_quantization.JordanWignerMapper "
"to construct the qubit mapper.")
def test_vqe_mes_jw_auto(self):
"""Test VQEUCCSDFactory with QEOM + Jordan Wigner mapping + auto symmetry"""
self.skipTest(
"Temporarily skip test until the changes done by "
"https://github.com/Qiskit/qiskit-terra/pull/7551 are handled properly."
)
converter = QubitConverter(JordanWignerMapper(),
z2symmetry_reduction="auto")
self._solve_with_vqe_mes(converter)
def test_puccd_ansatz(self, num_spin_orbitals, num_particles, expect):
"""Tests the PUCCD Ansatz."""
converter = QubitConverter(JordanWignerMapper())
ansatz = PUCCD(qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_ucc_ansatz(self, excitations, num_spin_orbitals, num_particles,
expect):
"""Tests the UCC Ansatz."""
converter = QubitConverter(JordanWignerMapper())
ansatz = UCC(qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
excitations=excitations)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_puccd_ansatz_with_singles(self, num_spin_orbitals, num_particles,
include_singles, expect):
"""Tests the PUCCD Ansatz with included single excitations."""
converter = QubitConverter(JordanWignerMapper())
ansatz = PUCCD(qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
include_singles=include_singles)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_molecular_problem_sector_locator_z2_symmetry(self):
""" Test mapping to qubit operator with z2 symmetry tapering and two qubit reduction """
driver = HDF5Driver(hdf5_input=self.get_resource_path('test_driver_hdf5.hdf5',
'drivers/hdf5d'))
problem = ElectronicStructureProblem(driver)
mapper = JordanWignerMapper()
qubit_conv = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction='auto')
qubit_op = qubit_conv.convert(problem.second_q_ops()[0], self.num_particles,
sector_locator=problem.symmetry_sector_locator)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED)
def setUp(self):
super().setUp()
self.converter = QubitConverter(JordanWignerMapper())
self.seed = 50
self.quantum_instance = QuantumInstance(BasicAer.get_backend('statevector_simulator'),
shots=1,
seed_simulator=self.seed,
seed_transpiler=self.seed)
self._vqe_ucc_factory = VQEUCCFactory(self.quantum_instance)
def __init__(
self,
transformation_matrix: np.ndarray,
qubit_converter: Optional[QubitConverter] = None,
validate: bool = True,
rtol: float = 1e-5,
atol: float = 1e-8,
**circuit_kwargs,
) -> None:
r"""
Args:
transformation_matrix: The matrix :math:`Q` that specifies the coefficients of the
new creation operators in terms of the original creation operators.
The rows of the matrix must be orthonormal.
qubit_converter: The qubit converter. The default behavior is to create
one using the call `QubitConverter(JordanWignerMapper())`.
validate: Whether to validate the inputs.
rtol: Relative numerical tolerance for input validation.
atol: Absolute numerical tolerance for input validation.
circuit_kwargs: Keyword arguments to pass to the QuantumCircuit initializer.
Raises:
ValueError: transformation_matrix must be a 2-dimensional array.
ValueError: transformation_matrix must have orthonormal rows.
NotImplementedError: Currently, only the Jordan-Wigner Transform is supported.
Please use
:class:`qiskit_nature.mappers.second_quantization.JordanWignerMapper`
to construct the qubit mapper used to construct `qubit_converter`.
"""
if validate:
_validate_transformation_matrix(transformation_matrix,
rtol=rtol,
atol=atol)
if qubit_converter is None:
qubit_converter = QubitConverter(JordanWignerMapper())
_, n = transformation_matrix.shape
register = QuantumRegister(n)
super().__init__(register, **circuit_kwargs)
if isinstance(qubit_converter.mapper, JordanWignerMapper):
operations = _prepare_slater_determinant_jw(
register, transformation_matrix)
for gate, qubits in operations:
self.append(gate, qubits)
else:
raise NotImplementedError(
"Currently, only the Jordan-Wigner Transform is supported. "
"Please use "
"qiskit_nature.mappers.second_quantization.JordanWignerMapper "
"to construct the qubit mapper used to construct qubit_converter."
)
def test_uccsd_ansatz_preserve_spin(self, num_spin_orbitals, num_particles,
expect):
"""Tests UCCSD Ansatz with spin flips."""
converter = QubitConverter(JordanWignerMapper())
ansatz = UCCSD(
qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
preserve_spin=False,
)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def _run_driver(driver: FermionicDriver,
converter: QubitConverter = QubitConverter(
JordanWignerMapper()),
transformers: Optional[List[BaseTransformer]] = None):
problem = ElectronicStructureProblem(driver, transformers)
solver = NumPyMinimumEigensolver()
gsc = GroundStateEigensolver(converter, solver)
result = gsc.solve(problem)
return result
def test_uccsd_ansatz_generalized(self, num_spin_orbitals, num_particles,
expect):
"""Tests the generalized UCCSD Ansatz."""
converter = QubitConverter(JordanWignerMapper())
ansatz = UCCSD(
qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
generalized=True,
)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_diagonalizing_bogoliubov_transform(self):
"""Test diagonalizing Bogoliubov transform."""
hermitian_part = np.array(
[[0.0, 1.0, 0.0], [1.0, 0.0, 1.0], [0.0, 1.0, 0.0]], dtype=complex)
antisymmetric_part = np.array(
[[0.0, 1.0j, 0.0], [-1.0j, 0.0, 1.0j], [0.0, -1.0j, 0.0]],
dtype=complex)
quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = quad_ham.diagonalizing_bogoliubov_transform()
# test that the transformation diagonalizes the Hamiltonian
left = transformation_matrix[:, :3]
right = transformation_matrix[:, 3:]
full_transformation_matrix = np.block([[left, right],
[right.conj(),
left.conj()]])
eye = np.eye(3, dtype=complex)
majorana_basis = np.block([[eye, eye], [1j * eye, -1j * eye]
]) / np.sqrt(2)
basis_change = majorana_basis @ full_transformation_matrix @ majorana_basis.T.conj(
)
majorana_matrix, majorana_constant = quad_ham.majorana_form()
canonical = basis_change @ majorana_matrix @ basis_change.T
zero = np.zeros((3, 3))
diagonal = np.diag(orbital_energies)
expected = np.block([[zero, diagonal], [-diagonal, zero]])
np.testing.assert_allclose(orbital_energies, np.sort(orbital_energies))
np.testing.assert_allclose(canonical, expected, atol=1e-7)
np.testing.assert_allclose(
transformed_constant,
majorana_constant - 0.5 * np.sum(orbital_energies))
# confirm eigenvalues match with Jordan-Wigner transformed Hamiltonian
hamiltonian_jw = (QubitConverter(mapper=JordanWignerMapper()).convert(
quad_ham.to_fermionic_op()).primitive.to_matrix())
eigs, _ = np.linalg.eigh(hamiltonian_jw)
expected_eigs = np.array([
np.sum(orbital_energies[list(occupied_orbitals)]) +
transformed_constant for occupied_orbitals in [(), (0, ), (
1, ), (2, ), (0, 1), (0, 2), (1, 2), (0, 1, 2)]
])
np.testing.assert_allclose(np.sort(eigs),
np.sort(expected_eigs),
atol=1e-7)
def setUp(self):
super().setUp()
self.driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5',
'drivers/hdf5d'))
self.seed = 56
algorithm_globals.random_seed = self.seed
self.reference_energy = -1.1373060356951838
self.qubit_converter = QubitConverter(JordanWignerMapper())
self.electronic_structure_problem = ElectronicStructureProblem(self.driver)
self.num_spin_orbitals = 4
self.num_particles = (1, 1)
def setUp(self):
super().setUp()
warnings.filterwarnings("ignore", category=DeprecationWarning, module=".*drivers.*")
self.driver = HDF5Driver(
self.get_resource_path("test_driver_hdf5.hdf5", "drivers/second_quantization/hdf5d")
)
self.seed = 56
algorithm_globals.random_seed = self.seed
self.reference_energy = -1.1373060356951838
self.qubit_converter = QubitConverter(JordanWignerMapper())
self.electronic_structure_problem = ElectronicStructureProblem(self.driver)
self.num_spin_orbitals = 4
self.num_particles = (1, 1)
def test_custom_excitations(self, num_spin_orbitals, num_particles, excitations):
"""Tests if an error is raised when the excitations have a wrong format"""
converter = QubitConverter(JordanWignerMapper())
# pylint: disable=unused-argument
def custom_excitations(num_spin_orbitals, num_particles):
return excitations
with self.assertRaises(QiskitNatureError):
ansatz = UCC(
qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
excitations=custom_excitations,
)
ansatz.excitation_ops()
def test_transpile_no_parameters(self):
"""Test transpilation without parameters"""
num_spin_orbitals = 8
num_particles = (2, 2)
qubit_converter = QubitConverter(mapper=JordanWignerMapper())
ansatz = UCC(
num_spin_orbitals=num_spin_orbitals,
num_particles=num_particles,
qubit_converter=qubit_converter,
excitations="s",
)
ansatz = transpile(ansatz, optimization_level=3)
self.assertEqual(ansatz.num_qubits, 8)
def setUp(self):
super().setUp()
algorithm_globals.random_seed = 8
try:
self.driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.75',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitNatureError:
self.skipTest('PYSCF driver does not appear to be installed')
self.qubit_converter = QubitConverter(JordanWignerMapper())
self.electronic_structure_problem = ElectronicStructureProblem(
self.driver)
self.electronic_structure_problem.second_q_ops()
self.q_molecule = self.electronic_structure_problem.molecule_data
def setUp(self):
super().setUp()
algorithm_globals.random_seed = 8
self.driver = PySCFDriver(
atom="H .0 .0 .0; H .0 .0 0.75",
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto3g",
)
self.qubit_converter = QubitConverter(JordanWignerMapper())
self.electronic_structure_problem = ElectronicStructureProblem(
self.driver)
self.electronic_structure_problem.second_q_ops()
self.particle_number = (
self.electronic_structure_problem.grouped_property_transformed.
get_property("ParticleNumber"))
def test_h2_bopes_sampler_qeom(self):
"""Test BOPES Sampler on H2"""
# Molecule
dof = partial(Molecule.absolute_distance, atom_pair=(1, 0))
m = Molecule(
geometry=[["H", [0.0, 0.0, 1.0]], ["H", [0.0, 0.45, 1.0]]],
degrees_of_freedom=[dof],
)
driver = ElectronicStructureMoleculeDriver(
m, driver_type=ElectronicStructureDriverType.PYSCF)
problem = ElectronicStructureProblem(driver)
qubit_converter = QubitConverter(JordanWignerMapper(),
z2symmetry_reduction=None)
quantum_instance = QuantumInstance(
backend=qiskit.providers.aer.Aer.get_backend(
"aer_simulator_statevector"),
seed_simulator=self.seed,
seed_transpiler=self.seed,
)
solver = VQE(quantum_instance=quantum_instance)
me_gsc = GroundStateEigensolver(qubit_converter, solver)
qeom_solver = QEOM(me_gsc, "sd")
# BOPES sampler
sampler = BOPESSampler(qeom_solver)
# absolute internuclear distance in Angstrom
points = [0.7, 1.0, 1.3]
results = sampler.sample(problem, points)
points_run = results.points
energies = results.energies
np.testing.assert_array_almost_equal(points_run, [0.7, 1.0, 1.3])
np.testing.assert_array_almost_equal(
energies,
[
[-1.13618945, -0.47845306, -0.1204519, 0.5833141],
[-1.10115033, -0.74587179, -0.35229063, 0.03904763],
[-1.03518627, -0.85523694, -0.42240202, -0.21860355],
],
decimal=2,
)
def test_mapping_basic(self):
"""Test mapping to qubit operator"""
mapper = JordanWignerMapper()
qubit_conv = QubitConverter(mapper)
qubit_op = qubit_conv.convert(self.h2_op)
self.assertIsInstance(qubit_op, PauliSumOp)
# 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, TestQubitConverter.REF_H2_JW)
with self.subTest("Re-use test"):
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW)
with self.subTest("convert_match()"):
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW)
with self.subTest("Re-use with different mapper"):
qubit_conv.mapper = ParityMapper()
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
with self.subTest(
"Set two qubit reduction - no effect without num particles"):
qubit_conv.two_qubit_reduction = True
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
with self.subTest("Force match set num particles"):
qubit_conv.force_match(self.num_particles)
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
def test_slater_determinant(self):
"""Test preparing Slater determinants."""
n_orbitals = 5
converter = QubitConverter(JordanWignerMapper())
quad_ham = random_quadratic_hamiltonian(n_orbitals,
num_conserving=True,
seed=8839)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = quad_ham.diagonalizing_bogoliubov_transform()
fermionic_op = quad_ham.to_fermionic_op()
qubit_op = converter.convert(fermionic_op)
matrix = qubit_op.to_matrix()
for n_particles in range(n_orbitals + 1):
circuit = SlaterDeterminant(transformation_matrix[:n_particles],
qubit_converter=converter)
final_state = np.array(Statevector(circuit))
eig = np.sum(orbital_energies[:n_particles]) + transformed_constant
np.testing.assert_allclose(matrix @ final_state,
eig * final_state,
atol=1e-7)
def test_vqe_bootstrap(self):
"""Test with VQE and bootstrapping."""
qubit_converter = QubitConverter(JordanWignerMapper())
quantum_instance = QuantumInstance(
backend=qiskit.providers.aer.Aer.get_backend(
"aer_simulator_statevector"),
seed_simulator=self.seed,
seed_transpiler=self.seed,
)
solver = VQE(quantum_instance=quantum_instance)
vqe_gse = GroundStateEigensolver(qubit_converter, solver)
distance1 = partial(Molecule.absolute_distance, atom_pair=(1, 0))
mol = Molecule(
geometry=[("H", [0.0, 0.0, 0.0]), ("H", [0.0, 0.0, 0.6])],
degrees_of_freedom=[distance1],
)
driver = ElectronicStructureMoleculeDriver(
mol, driver_type=ElectronicStructureDriverType.PYSCF)
es_problem = ElectronicStructureProblem(driver)
points = list(np.linspace(0.6, 0.8, 4))
bopes = BOPESSampler(vqe_gse,
bootstrap=True,
num_bootstrap=None,
extrapolator=None)
result = bopes.sample(es_problem, points)
ref_points = [0.6, 0.6666666666666666, 0.7333333333333334, 0.8]
ref_energies = [
-1.1162738,
-1.1326904,
-1.1372876,
-1.1341292,
]
np.testing.assert_almost_equal(result.points, ref_points)
np.testing.assert_almost_equal(result.energies, ref_energies)
def test_bogoliubov_transform(self, n_orbitals, num_conserving):
"""Test Bogoliubov transform."""
converter = QubitConverter(JordanWignerMapper())
hamiltonian = random_quadratic_hamiltonian(
n_orbitals, num_conserving=num_conserving, seed=5740)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = hamiltonian.diagonalizing_bogoliubov_transform()
matrix = converter.map(hamiltonian.to_fermionic_op()).to_matrix()
bog_circuit = BogoliubovTransform(transformation_matrix,
qubit_converter=converter)
for initial_state in range(2**n_orbitals):
state = Statevector.from_int(initial_state, dims=2**n_orbitals)
final_state = np.array(state.evolve(bog_circuit))
occupied_orbitals = [
i for i in range(n_orbitals) if initial_state >> i & 1
]
eig = np.sum(
orbital_energies[occupied_orbitals]) + transformed_constant
np.testing.assert_allclose(matrix @ final_state,
eig * final_state,
atol=1e-8)
def get_qubit_op(self, dist, mapper='jw'):
# Use PySCF, a classical computational chemistry software
# package, to compute the one-body and two-body integrals in
# electronic-orbital basis, necessary to form the Fermionic operator
driver = PySCFDriver(atom=self.molecule_name + str(dist),
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
molecule = driver.run()
es_problem = ElectronicStructureProblem(driver)
if mapper == 'jw':
qubit_converter = QubitConverter(mapper=JordanWignerMapper())
elif mapper == 'parity':
qubit_converter = QubitConverter(mapper=ParityMapper(),
two_qubit_reduction=True)
#second_q_ops = es_problem.second_q_ops()
#num_particles = es_problem.num_particles
#molecule_data = es_problem.molecule_data
#electronic_operator = second_q_ops[0]
return es_problem, qubit_converter, molecule.nuclear_repulsion_energy
