def test_z2_symmetry(self):
"""Test mapping to qubit operator with z2 symmetry tapering"""
z2_sector = [-1, 1, -1]
def cb_finder(z2_symmetries: Z2Symmetries,
converter: QubitConverter) -> Optional[List[int]]:
return z2_sector if not z2_symmetries.is_empty() else None
def cb_find_none(_z2_symmetries: Z2Symmetries,
converter: QubitConverter) -> 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=cb_find_none)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW)
qubit_op = qubit_conv.convert(self.h2_op, sector_locator=cb_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 test_qubits_2_py_h2(self):
"""qubits 2 py h2 test"""
num_particles = (1, 1)
converter = QubitConverter(ParityMapper(), two_qubit_reduction=True)
converter.force_match(num_particles=num_particles)
state = HartreeFock(4, num_particles, converter)
ref = QuantumCircuit(2)
ref.x(0)
self.assertEqual(state, ref)
def test_hf_bitstring_mapped(self):
"""Mapped bitstring test for water"""
# Original driver config when creating operator that resulted in symmetries coded
# below. The sector [1, -1] is the correct ground sector.
# PySCFDriver(
# atom="O 0.0000 0.0000 0.1173; H 0.0000 0.07572 -0.4692;H 0.0000 -0.07572 -0.4692",
# unit=UnitsType.ANGSTROM,
# charge=0,
# spin=0,
# basis='sto-3g',
# hf_method=HFMethodType.RHF)
num_spin_orbitals = 14
num_particles = (5, 5)
converter = QubitConverter(ParityMapper(), two_qubit_reduction=True)
z2symmetries = Z2Symmetries(
symmetries=[Pauli("IZZIIIIZZIII"),
Pauli("ZZIZIIZZIZII")],
sq_paulis=[Pauli("IIIIIIIIXIII"),
Pauli("IIIIIIIIIXII")],
sq_list=[3, 2],
tapering_values=[1, -1],
)
with self.subTest("Matched bitsring creation"):
converter.force_match(num_particles=num_particles,
z2symmetries=z2symmetries)
bitstr = hartree_fock_bitstring_mapped(
num_spin_orbitals=num_spin_orbitals,
num_particles=num_particles,
qubit_converter=converter,
)
ref_matched = [
True, False, True, True, False, True, False, True, False, False
]
self.assertListEqual(bitstr, ref_matched)
with self.subTest("Bitsring creation with no tapering"):
bitstr = hartree_fock_bitstring_mapped(
num_spin_orbitals=num_spin_orbitals,
num_particles=num_particles,
qubit_converter=converter,
match_convert=False,
)
ref_notaper = [
True,
False,
True,
False,
True,
True,
False,
True,
False,
True,
False,
False,
]
self.assertListEqual(bitstr, ref_notaper)
def test_uvcc_vscf(self):
"""uvcc vscf test"""
co2_2modes_2modals_2body = [
[
[[[0, 0, 0]], 320.8467332810141],
[[[0, 1, 1]], 1760.878530705873],
[[[1, 0, 0]], 342.8218290247543],
[[[1, 1, 1]], 1032.396323618631],
],
[
[[[0, 0, 0], [1, 0, 0]], -57.34003649795117],
[[[0, 0, 1], [1, 0, 0]], -56.33205925807966],
[[[0, 1, 0], [1, 0, 0]], -56.33205925807966],
[[[0, 1, 1], [1, 0, 0]], -60.13032761856809],
[[[0, 0, 0], [1, 0, 1]], -65.09576309934431],
[[[0, 0, 1], [1, 0, 1]], -62.2363839133389],
[[[0, 1, 0], [1, 0, 1]], -62.2363839133389],
[[[0, 1, 1], [1, 0, 1]], -121.5533969109279],
[[[0, 0, 0], [1, 1, 0]], -65.09576309934431],
[[[0, 0, 1], [1, 1, 0]], -62.2363839133389],
[[[0, 1, 0], [1, 1, 0]], -62.2363839133389],
[[[0, 1, 1], [1, 1, 0]], -121.5533969109279],
[[[0, 0, 0], [1, 1, 1]], -170.744837386338],
[[[0, 0, 1], [1, 1, 1]], -167.7433236025723],
[[[0, 1, 0], [1, 1, 1]], -167.7433236025723],
[[[0, 1, 1], [1, 1, 1]], -179.0536532281924],
],
]
num_modes = 2
num_modals = [2, 2]
vibrational_op_labels = _create_labels(co2_2modes_2modals_2body)
vibr_op = VibrationalOp(vibrational_op_labels, num_modes, num_modals)
converter = QubitConverter(DirectMapper())
qubit_op = converter.convert_match(vibr_op)
init_state = VSCF(num_modals)
uvcc_ansatz = UVCC(converter, num_modals, "sd", initial_state=init_state)
q_instance = QuantumInstance(
BasicAer.get_backend("statevector_simulator"),
seed_transpiler=90,
seed_simulator=12,
)
optimizer = COBYLA(maxiter=1000)
algo = VQE(uvcc_ansatz, optimizer=optimizer, quantum_instance=q_instance)
vqe_result = algo.compute_minimum_eigenvalue(qubit_op)
energy = vqe_result.optimal_value
self.assertAlmostEqual(energy, self.reference_energy, places=4)
def test_ucc_ansatz(self, excitations, num_modals, expect):
"""Tests the UVCC Ansatz."""
converter = QubitConverter(DirectMapper())
ansatz = UVCC(qubit_converter=converter, num_modals=num_modals, excitations=excitations)
assert_ucc_like_ansatz(self, ansatz, num_modals, expect)
def setUp(self):
super().setUp()
self.driver = HDF5Driver(
self.get_resource_path("test_driver_hdf5.hdf5",
"second_q/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()
algorithm_globals.random_seed = 8
self.driver = _DummyBosonicDriver()
self.qubit_converter = QubitConverter(DirectMapper())
self.basis_size = 2
self.truncation_order = 2
self.vibrational_problem = VibrationalStructureProblem(
self.driver, self.basis_size, self.truncation_order)
self.qubit_converter = QubitConverter(DirectMapper())
self.vibrational_problem.second_q_ops()
self.grouped_property_transformed = self.vibrational_problem.grouped_property_transformed
self.num_modals = [self.basis_size
] * self.grouped_property_transformed.num_modes
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 test_build_uvcc(self):
"""Test building UVCC"""
uvcc = UVCC()
with self.subTest("Check defaulted construction"):
self.assertIsNone(uvcc.num_modals)
self.assertIsNone(uvcc.excitations)
self.assertIsNone(uvcc.qubit_converter)
self.assertIsNone(uvcc.operators)
self.assertIsNone(uvcc.excitation_list)
self.assertEqual(uvcc.num_qubits, 0)
with self.assertRaises(ValueError):
_ = uvcc.data
with self.subTest("Set num modals"):
uvcc.num_modals = [2, 2]
self.assertListEqual(uvcc.num_modals, [2, 2])
self.assertIsNone(uvcc.operators)
with self.assertRaises(ValueError):
_ = uvcc.data
with self.subTest("Set excitations"):
uvcc.excitations = "sd"
self.assertEqual(uvcc.excitations, "sd")
self.assertIsNone(uvcc.operators)
with self.assertRaises(ValueError):
_ = uvcc.data
with self.subTest("Set qubit converter to complete build"):
converter = QubitConverter(DirectMapper())
uvcc.qubit_converter = converter
self.assertEqual(uvcc.qubit_converter, converter)
self.assertIsNotNone(uvcc.operators)
self.assertEqual(len(uvcc.operators), 3)
self.assertEqual(uvcc.num_qubits, 4)
self.assertIsNotNone(uvcc.data)
with self.subTest("Set custom operators"):
self.assertEqual(len(uvcc.operators), 3)
uvcc.operators = uvcc.operators[:2]
self.assertEqual(len(uvcc.operators), 2)
self.assertEqual(uvcc.num_qubits, 4)
with self.subTest("Reset operators back to as per UVCC"):
uvcc.operators = None
self.assertEqual(uvcc.num_qubits, 4)
self.assertIsNotNone(uvcc.operators)
self.assertEqual(len(uvcc.operators), 3)
with self.subTest("Set num modals differently"):
uvcc.num_modals = [3, 3]
self.assertEqual(uvcc.num_modals, [3, 3])
self.assertIsNotNone(uvcc.operators)
self.assertEqual(len(uvcc.operators), 8)
with self.subTest("Change excitations"):
uvcc.excitations = "s"
self.assertIsNotNone(uvcc.operators)
self.assertEqual(len(uvcc.operators), 4)
def test_qubits_6_py_lih(self):
"""qubits 6 py lih test"""
num_particles = (1, 1)
converter = QubitConverter(ParityMapper(), two_qubit_reduction=True)
z2symmetries = Z2Symmetries(
symmetries=[Pauli("ZIZIZIZI"),
Pauli("ZZIIZZII")],
sq_paulis=[Pauli("IIIIIIXI"), Pauli("IIIIIXII")],
sq_list=[2, 3],
tapering_values=[1, 1],
)
converter.force_match(num_particles=num_particles,
z2symmetries=z2symmetries)
state = HartreeFock(10, num_particles, converter)
ref = QuantumCircuit(6)
ref.x([0, 1])
self.assertEqual(state, ref)
def test_transpile_no_parameters(self):
"""Test transpilation without parameters"""
qubit_converter = QubitConverter(mapper=DirectMapper())
ansatz = UVCC(qubit_converter=qubit_converter, num_modals=[2], excitations="s")
ansatz = transpile(ansatz, optimization_level=3)
self.assertEqual(ansatz.num_qubits, 2)
def test_sector_locator_h2o(self):
"""Test sector locator."""
driver = PySCFDriver(
atom="O 0.0000 0.0000 0.1173; H 0.0000 0.07572 -0.4692;H 0.0000 -0.07572 -0.4692",
basis="sto-3g",
)
es_problem = ElectronicStructureProblem(driver)
qubit_conv = QubitConverter(
mapper=ParityMapper(), two_qubit_reduction=True, z2symmetry_reduction="auto"
)
main_op, _ = es_problem.second_q_ops()
qubit_conv.convert(
main_op,
num_particles=es_problem.num_particles,
sector_locator=es_problem.symmetry_sector_locator,
)
self.assertListEqual(qubit_conv.z2symmetries.tapering_values, [1, -1])
def setUp(self):
super().setUp()
self.driver = PySCFDriver(atom="H 0 0 0.735; H 0 0 0", basis="631g")
self.qubit_converter = QubitConverter(ParityMapper(), two_qubit_reduction=True)
self.electronic_structure_problem = ElectronicStructureProblem(
self.driver, [FreezeCoreTransformer()]
)
self.num_spin_orbitals = 8
self.num_particles = (1, 1)
# because we create the initial state and ansatzes early, we need to ensure the qubit
# converter already ran such that convert_match works as expected
main_op, _ = self.electronic_structure_problem.second_q_ops()
_ = self.qubit_converter.convert(
main_op,
self.num_particles,
)
self.reference_energy_pUCCD = -1.1434447924298028
self.reference_energy_UCCD0 = -1.1476045878481704
self.reference_energy_UCCD0full = -1.1515491334334347
# reference energy of UCCSD/VQE with tapering everywhere
self.reference_energy_UCCSD = -1.1516142309717594
# reference energy of UCCSD/VQE when no tapering on excitations is used
self.reference_energy_UCCSD_no_tap_exc = -1.1516142309717594
# excitations for succ
self.reference_singlet_double_excitations = [
[0, 1, 4, 5],
[0, 1, 4, 6],
[0, 1, 4, 7],
[0, 2, 4, 6],
[0, 2, 4, 7],
[0, 3, 4, 7],
]
# groups for succ_full
self.reference_singlet_groups = [
[[0, 1, 4, 5]],
[[0, 1, 4, 6], [0, 2, 4, 5]],
[[0, 1, 4, 7], [0, 3, 4, 5]],
[[0, 2, 4, 6]],
[[0, 2, 4, 7], [0, 3, 4, 6]],
[[0, 3, 4, 7]],
]
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.second_q.mappers.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.second_q.mappers.JordanWignerMapper "
"to construct the qubit mapper.")
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", "second_q/drivers/hdf5d"))
problem = ElectronicStructureProblem(driver)
mapper = JordanWignerMapper()
qubit_conv = QubitConverter(mapper,
two_qubit_reduction=True,
z2symmetry_reduction="auto")
main_op, _ = problem.second_q_ops()
qubit_op = qubit_conv.convert(
main_op,
self.num_particles,
sector_locator=problem.symmetry_sector_locator,
)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED)
def test_custom_filter_criterion(self):
"""Test NumPyEigenSolverFactory with ExcitedStatesEigensolver + Custom filter criterion
for doublet states"""
driver = PySCFDriver(
atom="Be .0 .0 .0; H .0 .0 0.75",
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis="sto3g",
)
transformer = ActiveSpaceTransformer(
num_electrons=(1, 2),
num_molecular_orbitals=4,
)
# We define an ActiveSpaceTransformer to reduce the duration of this test example.
converter = QubitConverter(JordanWignerMapper(),
z2symmetry_reduction="auto")
esp = ElectronicStructureProblem(driver, [transformer])
expected_spin = 0.75 # Doublet states
expected_num_electrons = 3 # 1 alpha electron + 2 beta electrons
# pylint: disable=unused-argument
def custom_filter_criterion(eigenstate, eigenvalue, aux_values):
num_particles_aux = aux_values["ParticleNumber"][0]
total_angular_momentum_aux = aux_values["AngularMomentum"][0]
return np.isclose(expected_spin,
total_angular_momentum_aux) and np.isclose(
expected_num_electrons, num_particles_aux)
solver = NumPyEigensolverFactory(
filter_criterion=custom_filter_criterion)
esc = ExcitedStatesEigensolver(converter, solver)
results = esc.solve(esp)
# filter duplicates from list
computed_energies = [results.computed_energies[0]]
for comp_energy in results.computed_energies[1:]:
if not np.isclose(comp_energy, computed_energies[-1]):
computed_energies.append(comp_energy)
ref_energies = [
-2.6362023196223254,
-2.2971398524128923,
-2.2020252702733165,
-2.1044859216523752,
-1.696132447109807,
-1.6416831059956618,
]
for idx, energy in enumerate(ref_energies):
self.assertAlmostEqual(computed_energies[idx], energy, places=3)
def setUp(self):
super().setUp()
algorithm_globals.random_seed = 42
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"test_driver_hdf5.hdf5", "second_q/drivers/hdf5d"))
problem = ElectronicStructureProblem(driver)
main_op, aux_ops = problem.second_q_ops()
converter = QubitConverter(mapper=ParityMapper(),
two_qubit_reduction=True)
num_particles = (
problem.grouped_property_transformed.get_property(
"ParticleNumber").num_alpha,
problem.grouped_property_transformed.get_property(
"ParticleNumber").num_beta,
)
self.qubit_op = converter.convert(main_op, num_particles)
self.aux_ops = converter.convert_match(aux_ops)
self.reference_energy = -1.857275027031588
def test_succd_ansatz(self, num_spin_orbitals, num_particles, expect):
"""Tests the SUCCD Ansatz."""
converter = QubitConverter(JordanWignerMapper())
ansatz = SUCCD(
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_sector_locator_homonuclear(self):
"""Test sector locator."""
molecule = Molecule(
geometry=[("Li", [0.0, 0.0, 0.0]), ("Li", [0.0, 0.0, 2.771])], charge=0, multiplicity=1
)
freeze_core_transformer = FreezeCoreTransformer(True)
driver = ElectronicStructureMoleculeDriver(
molecule, basis="sto3g", driver_type=ElectronicStructureDriverType.PYSCF
)
es_problem = ElectronicStructureProblem(driver, transformers=[freeze_core_transformer])
qubit_conv = QubitConverter(
mapper=ParityMapper(), two_qubit_reduction=True, z2symmetry_reduction="auto"
)
main_op, _ = es_problem.second_q_ops()
qubit_conv.convert(
main_op,
num_particles=es_problem.num_particles,
sector_locator=es_problem.symmetry_sector_locator,
)
self.assertListEqual(qubit_conv.z2symmetries.tapering_values, [-1, 1])
def test_mp2_initial_point_with_real_molecules(
self,
atom,
):
"""Test MP2InitialPoint with real molecules."""
from pyscf import gto # pylint: disable=import-error
# Compute the PySCF result
pyscf_mol = gto.M(atom=atom, basis="sto3g", verbose=0)
pyscf_mp = pyscf_mol.MP2().run(verbose=0)
driver = PySCFDriver(atom=atom, basis="sto3g")
problem = ElectronicStructureProblem(driver)
problem.second_q_ops()
grouped_property = problem.grouped_property_transformed
particle_number = grouped_property.get_property(ParticleNumber)
num_particles = (particle_number.num_alpha, particle_number.num_beta)
num_spin_orbitals = particle_number.num_spin_orbitals
qubit_converter = QubitConverter(mapper=JordanWignerMapper())
initial_state = HartreeFock(
num_spin_orbitals=num_spin_orbitals,
num_particles=num_particles,
qubit_converter=qubit_converter,
)
ansatz = UCC(
num_spin_orbitals=num_spin_orbitals,
num_particles=num_particles,
excitations="sd",
qubit_converter=qubit_converter,
initial_state=initial_state,
)
mp2_initial_point = MP2InitialPoint()
mp2_initial_point.grouped_property = grouped_property
mp2_initial_point.ansatz = ansatz
with self.subTest("Test the MP2 energy correction."):
np.testing.assert_almost_equal(mp2_initial_point.energy_correction,
pyscf_mp.e_corr,
decimal=4)
with self.subTest("Test the total MP2 energy."):
np.testing.assert_almost_equal(mp2_initial_point.total_energy,
pyscf_mp.e_tot,
decimal=4)
with self.subTest("Test the T2 amplitudes."):
mp2_initial_point.compute()
np.testing.assert_array_almost_equal(
mp2_initial_point.t2_amplitudes, pyscf_mp.t2, decimal=4)
def test_puccd_ansatz_generalized(self, num_spin_orbitals, num_particles,
expect):
"""Tests the generalized PUCCD Ansatz."""
converter = QubitConverter(JordanWignerMapper())
ansatz = PUCCD(
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_succd_ansatz_with_singles(self, num_spin_orbitals, num_particles,
include_singles, expect):
"""Tests the SUCCD Ansatz with included single excitations."""
converter = QubitConverter(JordanWignerMapper())
ansatz = SUCCD(
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_oh_uhf_parity(self):
"""oh uhf parity test"""
driver = PySCFDriver(
atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis="sto-3g",
method=MethodType.UHF,
)
result = self._run_driver(driver,
converter=QubitConverter(ParityMapper()))
self._assert_energy_and_dipole(result, "oh")
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_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_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 test_oh_rohf_bk(self):
"""oh rohf bk test"""
driver = PySCFDriver(
atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis="sto-3g",
method=MethodType.ROHF,
)
result = self._run_driver(driver,
converter=QubitConverter(
BravyiKitaevMapper()))
self._assert_energy_and_dipole(result, "oh")
def _run_driver(
driver: ElectronicStructureDriver,
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_oh_rohf_parity_2q(self):
"""oh rohf parity 2q test"""
driver = PySCFDriver(
atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis="sto-3g",
method=MethodType.ROHF,
)
result = self._run_driver(
driver,
converter=QubitConverter(ParityMapper(), two_qubit_reduction=True))
self._assert_energy_and_dipole(result, "oh")
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)