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 _build_single_hopping_operator(
excitation: Tuple[Tuple[int, ...], Tuple[int, ...]],
num_spin_orbitals: int,
qubit_converter: QubitConverter,
) -> Tuple[PauliSumOp, List[bool]]:
label = ["I"] * num_spin_orbitals
for occ in excitation[0]:
label[occ] = "+"
for unocc in excitation[1]:
label[unocc] = "-"
fer_op = FermionicOp(("".join(label), 4.0**len(excitation[0])))
qubit_op: PauliSumOp = qubit_converter.convert_match(fer_op)
z2_symmetries = qubit_converter.z2symmetries
commutativities = []
if not z2_symmetries.is_empty():
for symmetry in z2_symmetries.symmetries:
symmetry_op = PauliSumOp.from_list([(symmetry.to_label(), 1.0)])
commuting = qubit_op.primitive.table.commutes_with_all(
symmetry_op.primitive.table)
anticommuting = qubit_op.primitive.table.anticommutes_with_all(
symmetry_op.primitive.table)
if commuting != anticommuting: # only one of them is True
if commuting:
commutativities.append(True)
elif anticommuting:
commutativities.append(False)
else:
raise QiskitNatureError(
"Symmetry {} is nor commute neither anti-commute "
"to exciting operator.".format(symmetry.to_label()))
return qubit_op, commutativities
def __init__(self, num_spin_orbitals: int, num_particles: Tuple[int, int],
qubit_converter: QubitConverter) -> None:
"""
Args:
num_spin_orbitals: The number of spin orbitals, has a min. value of 1.
num_particles: The number of particles as a tuple storing the number of alpha- and
beta-spin electrons in the first and second number, respectively.
qubit_converter: a QubitConverter instance.
"""
# get the bitstring encoding the Hartree Fock state
bitstr = hartree_fock_bitstring(num_spin_orbitals, num_particles)
# encode the bitstring as a `FermionicOp`
label = ['+' if bit else 'I' for bit in bitstr]
bitstr_op = FermionicOp(''.join(label))
# map the `FermionicOp` to a qubit operator
qubit_op: PauliSumOp = qubit_converter.convert_match(bitstr_op)
# construct the circuit
qr = QuantumRegister(qubit_op.num_qubits, 'q')
super().__init__(qr, name='HF')
# Add gates in the right positions: we are only interested in the `X` gates because we want
# to create particles (0 -> 1) where the initial state introduced a creation (`+`) operator.
for i, bit in enumerate(qubit_op.primitive.table.X[0]):
if bit:
self.x(i)
def test_two_qubit_reduction_and_z2_symmetry(self):
"""Test mapping to qubit operator with z2 symmetry tapering and two qubit reduction"""
z2_sector = [-1]
def cb_finder(z2_symmetries: Z2Symmetries,
converter: QubitConverter) -> Optional[List[int]]:
return z2_sector if not z2_symmetries.is_empty() else None
mapper = ParityMapper()
qubit_conv = QubitConverter(mapper,
two_qubit_reduction=True,
z2symmetry_reduction="auto")
qubit_op = qubit_conv.convert(self.h2_op,
self.num_particles,
sector_locator=cb_finder)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER)
self.assertEqual(qubit_conv.num_particles, self.num_particles)
self.assertListEqual(qubit_conv.z2symmetries.tapering_values,
z2_sector)
with self.subTest("convert_match()"):
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER)
self.assertEqual(qubit_conv.num_particles, self.num_particles)
self.assertListEqual(qubit_conv.z2symmetries.tapering_values,
z2_sector)
with self.subTest("Change setting"):
qubit_conv.z2symmetry_reduction = [1]
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertNotEqual(
qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER)
qubit_conv.z2symmetry_reduction = [-1]
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER)
with self.subTest("Specify sector upfront"):
qubit_conv = QubitConverter(mapper,
two_qubit_reduction=True,
z2symmetry_reduction=z2_sector)
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER)
with self.subTest("Specify sector upfront, but invalid content"):
with self.assertRaises(ValueError):
_ = QubitConverter(mapper,
two_qubit_reduction=True,
z2symmetry_reduction=[5])
with self.subTest("Specify sector upfront, but invalid length"):
qubit_conv = QubitConverter(mapper,
two_qubit_reduction=True,
z2symmetry_reduction=[-1, 1])
with self.assertRaises(QiskitNatureError):
_ = qubit_conv.convert(self.h2_op, self.num_particles)
def test_chc_vscf(self):
""" chc 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)
num_qubits = sum(num_modals)
excitations = []
excitations += generate_vibration_excitations(num_excitations=1,
num_modals=num_modals)
excitations += generate_vibration_excitations(num_excitations=2,
num_modals=num_modals)
chc_ansatz = CHC(num_qubits,
ladder=False,
excitations=excitations,
initial_state=init_state)
backend = QuantumInstance(
BasicAer.get_backend('statevector_simulator'),
seed_transpiler=2,
seed_simulator=2)
optimizer = COBYLA(maxiter=1000)
algo = VQE(chc_ansatz, optimizer=optimizer, quantum_instance=backend)
vqe_result = algo.compute_minimum_eigenvalue(qubit_op)
energy = vqe_result.optimal_value
self.assertAlmostEqual(energy, self.reference_energy, places=4)
def test_two_qubit_reduction(self):
"""Test mapping to qubit operator with two qubit reduction"""
mapper = ParityMapper()
qubit_conv = QubitConverter(mapper, two_qubit_reduction=True)
with self.subTest(
"Two qubit reduction ignored as no num particles given"):
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
self.assertIsNone(qubit_conv.num_particles)
with self.subTest("Two qubit reduction, num particles given"):
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
self.assertEqual(qubit_conv.num_particles, self.num_particles)
with self.subTest("convert_match()"):
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
self.assertEqual(qubit_conv.num_particles, self.num_particles)
with self.subTest("State is reset (Num particles lost)"):
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
self.assertIsNone(qubit_conv.num_particles)
with self.subTest("Num particles given again"):
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
with self.subTest("Set for no two qubit reduction"):
qubit_conv.two_qubit_reduction = False
self.assertFalse(qubit_conv.two_qubit_reduction)
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
# Regression test against https://github.com/Qiskit/qiskit-nature/issues/271
with self.subTest(
"Two qubit reduction skipped when operator too small"):
qubit_conv.two_qubit_reduction = True
small_op = FermionicOp([("N_0", 1.0), ("E_1", 1.0)],
register_length=2,
display_format="sparse")
expected_op = 1.0 * (I ^ I) - 0.5 * (I ^ Z) + 0.5 * (Z ^ Z)
with contextlib.redirect_stderr(io.StringIO()) as out:
qubit_op = qubit_conv.convert(small_op,
num_particles=self.num_particles)
self.assertEqual(qubit_op, expected_op)
self.assertTrue(out.getvalue().strip().startswith(
"The original qubit operator only contains 2 qubits! "
"Skipping the requested two-qubit reduction!"))
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 _build_single_hopping_operator(
excitation: Tuple[Tuple[int, ...], Tuple[int, ...]],
num_modals: List[int], qubit_converter: QubitConverter) -> PauliSumOp:
sum_modes = sum(num_modals)
label = ['I'] * sum_modes
for occ in excitation[0]:
label[occ] = '+'
for unocc in excitation[1]:
label[unocc] = '-'
vibrational_op = VibrationalOp(''.join(label), len(num_modals), num_modals)
qubit_op: PauliSumOp = qubit_converter.convert_match(vibrational_op)
return qubit_op
def hartree_fock_bitstring_mapped(
num_spin_orbitals: int,
num_particles: Tuple[int, int],
qubit_converter: QubitConverter,
match_convert: bool = True,
) -> List[bool]:
"""Compute the bitstring representing the mapped Hartree-Fock state for the specified system.
Args:
num_spin_orbitals: The number of spin orbitals, has a min. value of 1.
num_particles: The number of particles as a tuple (alpha, beta) containing the number of
alpha- and beta-spin electrons, respectively.
qubit_converter: A QubitConverter instance.
match_convert: Whether to use `convert_match` method of the qubit converter (default),
or just do mapping and possibly two qubit reduction but no tapering. The latter
is an advanced usage - e.g. if we are trying to auto-select the tapering sector
then we would not want any match conversion done on a converter that was set to taper.
Returns:
The bitstring representing the mapped state of the Hartree-Fock state as array of bools.
"""
# get the bitstring encoding the Hartree Fock state
bitstr = hartree_fock_bitstring(num_spin_orbitals, num_particles)
# encode the bitstring as a `FermionicOp`
label = ["+" if bit else "I" for bit in bitstr]
bitstr_op = FermionicOp("".join(label), display_format="sparse")
# map the `FermionicOp` to a qubit operator
qubit_op: PauliSumOp = (
qubit_converter.convert_match(bitstr_op, check_commutes=False)
if match_convert
else qubit_converter.convert_only(bitstr_op, num_particles)
)
# We check the mapped operator `x` part of the paulis because we want to have particles
# i.e. True, where the initial state introduced a creation (`+`) operator.
bits = []
for bit in qubit_op.primitive.paulis.x[0]:
bits.append(bit)
return bits
def test_two_qubit_reduction(self):
"""Test mapping to qubit operator with two qubit reduction"""
mapper = ParityMapper()
qubit_conv = QubitConverter(mapper, two_qubit_reduction=True)
with self.subTest(
"Two qubit reduction ignored as no num particles given"):
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
self.assertIsNone(qubit_conv.num_particles)
with self.subTest("Two qubit reduction, num particles given"):
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
self.assertEqual(qubit_conv.num_particles, self.num_particles)
with self.subTest("convert_match()"):
qubit_op = qubit_conv.convert_match(self.h2_op)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
self.assertEqual(qubit_conv.num_particles, self.num_particles)
with self.subTest("State is reset (Num particles lost)"):
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
self.assertIsNone(qubit_conv.num_particles)
with self.subTest("Num particles given again"):
qubit_op = qubit_conv.convert(self.h2_op, self.num_particles)
self.assertEqual(qubit_op,
TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
with self.subTest("Set for no two qubit reduction"):
qubit_conv.two_qubit_reduction = False
self.assertFalse(qubit_conv.two_qubit_reduction)
qubit_op = qubit_conv.convert(self.h2_op)
self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
class TestGroundStateEigensolver(QiskitNatureTestCase):
"""Test GroundStateEigensolver"""
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_npme(self):
"""Test NumPyMinimumEigensolver"""
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_npme_with_default_filter(self):
"""Test NumPyMinimumEigensolver with default filter"""
solver = NumPyMinimumEigensolverFactory(
use_default_filter_criterion=True)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_vqe_uccsd(self):
"""Test VQE UCCSD case"""
solver = VQEUCCFactory(
quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")),
ansatz=UCC(excitations="d"),
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_vqe_uccsd_with_callback(self):
"""Test VQE UCCSD with callback."""
def callback(nfev, parameters, energy, stddev):
# pylint: disable=unused-argument
print(f"iterations {nfev}: energy: {energy}")
solver = VQEUCCFactory(
quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")),
callback=callback,
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
with contextlib.redirect_stdout(io.StringIO()) as out:
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
for idx, line in enumerate(out.getvalue().split("\n")):
if line.strip():
self.assertTrue(
line.startswith(f"iterations {idx+1}: energy: "))
def test_vqe_ucc_custom(self):
"""Test custom ansatz in Factory use case"""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
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 = list(
ElectronicEnergy([
OneBodyElectronicIntegrals(ElectronicBasis.MO, (h_1, None)),
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(h_2, None, None, None)),
], ).second_q_ops().values())
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_list_based_aux_ops(self):
"""Test the list based aux ops variant"""
msg_ref = (
"List-based `aux_operators` are deprecated as of version 0.3.0 and support "
"for them will be removed no sooner than 3 months after the release. Instead, "
"use dict-based `aux_operators`. You can switch to the dict-based interface "
"immediately, by setting `qiskit_nature.settings.dict_aux_operators` to `True`."
)
with warnings.catch_warnings(record=True) as c_m:
warnings.simplefilter("always")
settings.dict_aux_operators = False
try:
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
self.assertTrue(
np.all(
isinstance(aux_op, dict)
for aux_op in res.aux_operator_eigenvalues))
aux_op_eigenvalue = res.aux_operator_eigenvalues[0]
self.assertAlmostEqual(aux_op_eigenvalue[0][0], 2.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[1][1], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[2][0], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[2][1], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[3][0], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[3][1], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[4][0], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[4][1], 0.0, places=6)
self.assertAlmostEqual(aux_op_eigenvalue[5][0],
-1.3889487,
places=6)
self.assertAlmostEqual(aux_op_eigenvalue[5][1], 0.0, places=6)
finally:
settings.dict_aux_operators = True
msg = str(c_m[0].message)
self.assertEqual(msg, msg_ref)
def _setup_evaluation_operators(self):
# first we run a ground state calculation
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
# now we decide that we want to evaluate another operator
# for testing simplicity, we just use some pre-constructed auxiliary operators
second_q_ops = self.electronic_structure_problem.second_q_ops()
# Remove main op to leave just aux ops
second_q_ops.pop(self.electronic_structure_problem.main_property_name)
aux_ops_dict = self.qubit_converter.convert_match(second_q_ops)
return calc, res, aux_ops_dict
def test_eval_op_single(self):
"""Test evaluating a single additional operator"""
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because in this test we test a single operator evaluation
add_aux_op = aux_ops["ParticleNumber"][0]
# now we have the ground state calculation evaluate it
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res[0], complex)
self.assertAlmostEqual(add_aux_op_res[0].real, 2, places=6)
def test_eval_op_single_none(self):
"""Test evaluating a single `None` operator"""
calc, res, _ = self._setup_evaluation_operators()
# we filter the list because in this test we test a single operator evaluation
add_aux_op = None
# now we have the ground state calculation evaluate it
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsNone(add_aux_op_res)
def test_eval_op_list(self):
"""Test evaluating a list of additional operators"""
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
"number of particles": 2,
"s^2": 0,
"magnetization": 0
}
add_aux_op = [
aux_ops["ParticleNumber"],
aux_ops["AngularMomentum"],
aux_ops["Magnetization"],
]
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, list)
# in this list we require that the order of the results remains unchanged
for idx, expected in enumerate(expected_results.values()):
self.assertAlmostEqual(add_aux_op_res[idx][0].real,
expected,
places=6)
def test_eval_op_list_none(self):
"""Test evaluating a list of additional operators incl. `None`"""
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
"number of particles": 2,
"s^2": 0,
"magnetization": 0
}
add_aux_op = [
aux_ops["ParticleNumber"],
aux_ops["AngularMomentum"],
aux_ops["Magnetization"],
] + [None]
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, list)
# in this list we require that the order of the results remains unchanged
for idx, expected in enumerate(expected_results.values()):
self.assertAlmostEqual(add_aux_op_res[idx][0].real,
expected,
places=6)
self.assertIsNone(add_aux_op_res[-1])
def test_eval_op_dict(self):
"""Test evaluating a dict of additional operators"""
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
"number of particles": 2,
"s^2": 0,
"magnetization": 0
}
add_aux_op = [
aux_ops["ParticleNumber"],
aux_ops["AngularMomentum"],
aux_ops["Magnetization"],
]
# now we convert it into a dictionary
add_aux_op = dict(zip(expected_results.keys(), add_aux_op))
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, dict)
for name, expected in expected_results.items():
self.assertAlmostEqual(add_aux_op_res[name][0].real,
expected,
places=6)
def test_eval_op_dict_none(self):
"""Test evaluating a dict of additional operators incl. `None`"""
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
"number of particles": 2,
"s^2": 0,
"magnetization": 0
}
add_aux_op = [
aux_ops["ParticleNumber"],
aux_ops["AngularMomentum"],
aux_ops["Magnetization"],
]
# now we convert it into a dictionary
add_aux_op = dict(zip(expected_results.keys(), add_aux_op))
add_aux_op["None"] = None
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, dict)
for name, expected in expected_results.items():
self.assertAlmostEqual(add_aux_op_res[name][0].real,
expected,
places=6)
self.assertIsNone(add_aux_op_res["None"])
@slow_test
def test_eval_op_qasm(self):
"""Regression tests against https://github.com/Qiskit/qiskit-nature/issues/53."""
solver = VQEUCCFactory(
optimizer=SLSQP(maxiter=100),
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend("qasm_simulator"),
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
),
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res_qasm = calc.solve(self.electronic_structure_problem)
hamiltonian = self.electronic_structure_problem.second_q_ops()[
self.electronic_structure_problem.main_property_name]
qubit_op = self.qubit_converter.map(hamiltonian)
ansatz = solver.get_solver(self.electronic_structure_problem,
self.qubit_converter).ansatz
circuit = ansatz.assign_parameters(res_qasm.raw_result.optimal_point)
mean = calc.evaluate_operators(circuit, qubit_op)
self.assertAlmostEqual(res_qasm.eigenenergies[0], mean[0].real)
@unittest.skipUnless(optionals.HAS_AER,
"qiskit-aer is required to run this test")
def test_eval_op_qasm_aer(self):
"""Regression tests against https://github.com/Qiskit/qiskit-nature/issues/53."""
backend = qiskit.providers.aer.Aer.get_backend("aer_simulator")
solver = VQEUCCFactory(
optimizer=SLSQP(maxiter=100),
expectation=AerPauliExpectation(),
include_custom=True,
quantum_instance=QuantumInstance(
backend=backend,
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
),
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res_qasm = calc.solve(self.electronic_structure_problem)
hamiltonian = self.electronic_structure_problem.second_q_ops()[
self.electronic_structure_problem.main_property_name]
qubit_op = self.qubit_converter.map(hamiltonian)
ansatz = solver.get_solver(self.electronic_structure_problem,
self.qubit_converter).ansatz
circuit = ansatz.assign_parameters(res_qasm.raw_result.optimal_point)
mean = calc.evaluate_operators(circuit, qubit_op)
self.assertAlmostEqual(res_qasm.eigenenergies[0], mean[0].real)
def _prepare_uccsd_hf(self, qubit_converter):
initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles,
qubit_converter)
ansatz = UCCSD(
qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state,
)
return ansatz
def test_uccsd_hf(self):
"""uccsd hf test"""
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SLSQP(maxiter=100)
backend = BasicAer.get_backend("statevector_simulator")
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=backend),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=6)
@slow_test
def test_uccsd_hf_qasm(self):
"""uccsd hf test with qasm simulator."""
qubit_converter = QubitConverter(ParityMapper())
ansatz = self._prepare_uccsd_hf(qubit_converter)
backend = BasicAer.get_backend("qasm_simulator")
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(
backend=backend,
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
),
)
gsc = GroundStateEigensolver(qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], -1.138, places=2)
@slow_test
@unittest.skipUnless(optionals.HAS_AER,
"qiskit-aer is required to run this test")
def test_uccsd_hf_aer_statevector(self):
"""uccsd hf test with Aer statevector"""
backend = qiskit.providers.aer.Aer.get_backend(
"aer_simulator_statevector")
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SLSQP(maxiter=100)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=backend),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=6)
@slow_test
@unittest.skipUnless(optionals.HAS_AER,
"qiskit-aer is required to run this test")
def test_uccsd_hf_aer_qasm(self):
"""uccsd hf test with Aer qasm simulator."""
backend = qiskit.providers.aer.Aer.get_backend("aer_simulator")
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
expectation=PauliExpectation(group_paulis=False),
quantum_instance=QuantumInstance(
backend=backend,
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], -1.131, places=2)
@slow_test
@unittest.skipUnless(optionals.HAS_AER,
"qiskit-aer is required to run this test")
def test_uccsd_hf_aer_qasm_snapshot(self):
"""uccsd hf test with Aer qasm simulator snapshot."""
backend = qiskit.providers.aer.Aer.get_backend("aer_simulator")
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
expectation=AerPauliExpectation(),
quantum_instance=QuantumInstance(backend=backend),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=3)
def test_freeze_core_z2_symmetry_compatibility(self):
"""Regression test against #192.
An issue arose when the FreezeCoreTransformer was combined with the automatic Z2Symmetry
reduction. This regression test ensures that this behavior remains fixed.
"""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"LiH_sto3g.hdf5", "transformers/second_quantization/electronic"))
problem = ElectronicStructureProblem(driver, [FreezeCoreTransformer()])
qubit_converter = QubitConverter(
ParityMapper(),
two_qubit_reduction=True,
z2symmetry_reduction="auto",
)
solver = NumPyMinimumEigensolverFactory()
gsc = GroundStateEigensolver(qubit_converter, solver)
result = gsc.solve(problem)
self.assertAlmostEqual(result.total_energies[0], -7.882, places=2)
def test_total_dipole(self):
"""Regression test against #198.
An issue with calculating the dipole moment that had division None/float.
"""
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_dipole_moment_in_debye[0],
0.0,
places=1)
def test_print_result(self):
"""Regression test against #198 and general issues with printing results."""
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
with contextlib.redirect_stdout(io.StringIO()) as out:
print(res)
# do NOT change the below! Lines have been truncated as to not force exact numerical matches
expected = """\
=== GROUND STATE ENERGY ===
* Electronic ground state energy (Hartree): -1.857
- computed part: -1.857
~ Nuclear repulsion energy (Hartree): 0.719
> Total ground state energy (Hartree): -1.137
=== MEASURED OBSERVABLES ===
0: # Particles: 2.000 S: 0.000 S^2: 0.000 M: 0.000
=== DIPOLE MOMENTS ===
~ Nuclear dipole moment (a.u.): [0.0 0.0 1.38
0:
* Electronic dipole moment (a.u.): [0.0 0.0 -1.38
- computed part: [0.0 0.0 -1.38
> Dipole moment (a.u.): [0.0 0.0 0.0] Total: 0.
(debye): [0.0 0.0 0.0] Total: 0.
"""
for truth, expected in zip(out.getvalue().split("\n"),
expected.split("\n")):
assert truth.strip().startswith(expected.strip())
def test_default_initial_point(self):
"""Test when using the default initial point."""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
np.testing.assert_array_equal(solver.initial_point.to_numpy_array(),
[0.0, 0.0, 0.0])
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_vqe_ucc_factory_with_user_initial_point(self):
"""Test VQEUCCFactory when using it with a user defined initial point."""
initial_point = np.asarray(
[1.28074029e-19, 5.92226076e-08, 1.11762559e-01])
solver = VQEUCCFactory(
quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")),
initial_point=initial_point,
optimizer=SLSQP(maxiter=1),
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
np.testing.assert_array_almost_equal(res.raw_result.optimal_point,
initial_point)
def test_vqe_ucc_factory_with_mp2(self):
"""Test when using MP2InitialPoint to generate the initial point."""
informed_start = MP2InitialPoint()
solver = VQEUCCFactory(
quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")),
initial_point=informed_start,
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
np.testing.assert_array_almost_equal(
solver.initial_point.to_numpy_array(), [0.0, 0.0, -0.07197145])
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
class TestGroundStateEigensolver(QiskitNatureTestCase):
""" Test GroundStateEigensolver """
def setUp(self):
super().setUp()
self.driver = HDF5Driver(
self.get_resource_path('test_driver_hdf5.hdf5', 'drivers/hdf5d'))
self.seed = 700
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_npme(self):
""" Test NumPyMinimumEigensolver """
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_npme_with_default_filter(self):
""" Test NumPyMinimumEigensolver with default filter """
solver = NumPyMinimumEigensolverFactory(
use_default_filter_criterion=True)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_vqe_uccsd(self):
""" Test VQE UCCSD case """
solver = VQEUCCFactory(
quantum_instance=QuantumInstance(
BasicAer.get_backend('statevector_simulator')),
ansatz=UCC(excitations='d'),
)
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
def test_vqe_ucc_custom(self):
""" Test custom ansatz in Factory use case """
solver = VQEUCCFactory(
QuantumInstance(BasicAer.get_backend('statevector_simulator')))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(res.total_energies[0],
self.reference_energy,
places=6)
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 _setup_evaluation_operators(self):
# first we run a ground state calculation
solver = VQEUCCFactory(
QuantumInstance(BasicAer.get_backend('statevector_simulator')))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res = calc.solve(self.electronic_structure_problem)
# now we decide that we want to evaluate another operator
# for testing simplicity, we just use some pre-constructed auxiliary operators
_, *aux_ops = self.qubit_converter.convert_match(
self.electronic_structure_problem.second_q_ops())
return calc, res, aux_ops
def test_eval_op_single(self):
""" Test evaluating a single additional operator """
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because in this test we test a single operator evaluation
add_aux_op = aux_ops[0][0]
# now we have the ground state calculation evaluate it
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res[0], complex)
self.assertAlmostEqual(add_aux_op_res[0].real, 2, places=6)
def test_eval_op_single_none(self):
""" Test evaluating a single `None` operator """
calc, res, _ = self._setup_evaluation_operators()
# we filter the list because in this test we test a single operator evaluation
add_aux_op = None
# now we have the ground state calculation evaluate it
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsNone(add_aux_op_res)
def test_eval_op_list(self):
""" Test evaluating a list of additional operators """
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
'number of particles': 2,
's^2': 0,
'magnetization': 0
}
add_aux_op = aux_ops[0:3]
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, list)
# in this list we require that the order of the results remains unchanged
for idx, expected in enumerate(expected_results.values()):
self.assertAlmostEqual(add_aux_op_res[idx][0].real,
expected,
places=6)
def test_eval_op_list_none(self):
""" Test evaluating a list of additional operators incl. `None` """
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
'number of particles': 2,
's^2': 0,
'magnetization': 0
}
add_aux_op = aux_ops[0:3] + [None]
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, list)
# in this list we require that the order of the results remains unchanged
for idx, expected in enumerate(expected_results.values()):
self.assertAlmostEqual(add_aux_op_res[idx][0].real,
expected,
places=6)
self.assertIsNone(add_aux_op_res[-1])
def test_eval_op_dict(self):
""" Test evaluating a dict of additional operators """
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
'number of particles': 2,
's^2': 0,
'magnetization': 0
}
add_aux_op = aux_ops[0:3]
# now we convert it into a dictionary
add_aux_op = dict(zip(expected_results.keys(), add_aux_op))
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, dict)
for name, expected in expected_results.items():
self.assertAlmostEqual(add_aux_op_res[name][0].real,
expected,
places=6)
def test_eval_op_dict_none(self):
""" Test evaluating a dict of additional operators incl. `None` """
calc, res, aux_ops = self._setup_evaluation_operators()
# we filter the list because of simplicity
expected_results = {
'number of particles': 2,
's^2': 0,
'magnetization': 0
}
add_aux_op = aux_ops[0:3]
# now we convert it into a dictionary
add_aux_op = dict(zip(expected_results.keys(), add_aux_op))
add_aux_op['None'] = None
# now we have the ground state calculation evaluate them
add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate,
add_aux_op)
self.assertIsInstance(add_aux_op_res, dict)
for name, expected in expected_results.items():
self.assertAlmostEqual(add_aux_op_res[name][0].real,
expected,
places=6)
self.assertIsNone(add_aux_op_res['None'])
@slow_test
def test_eval_op_qasm(self):
"""Regression tests against https://github.com/Qiskit/qiskit-nature/issues/53."""
solver = VQEUCCFactory(
optimizer=SLSQP(maxiter=100),
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend('qasm_simulator'),
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res_qasm = calc.solve(self.electronic_structure_problem)
hamiltonian = self.electronic_structure_problem.second_q_ops()[0]
qubit_op = self.qubit_converter.map(hamiltonian)
ansatz = solver.get_solver(self.electronic_structure_problem,
self.qubit_converter).ansatz
circuit = ansatz.assign_parameters(res_qasm.raw_result.optimal_point)
mean = calc.evaluate_operators(circuit, qubit_op)
self.assertAlmostEqual(res_qasm.eigenenergies[0], mean[0].real)
def test_eval_op_qasm_aer(self):
"""Regression tests against https://github.com/Qiskit/qiskit-nature/issues/53."""
try:
# pylint: disable=import-outside-toplevel
# pylint: disable=unused-import
from qiskit import Aer
backend = Aer.get_backend('qasm_simulator')
except ImportError as ex: # pylint: disable=broad-except
self.skipTest(
"Aer doesn't appear to be installed. Error: '{}'".format(
str(ex)))
return
solver = VQEUCCFactory(
optimizer=SLSQP(maxiter=100),
expectation=AerPauliExpectation(),
include_custom=True,
quantum_instance=QuantumInstance(
backend=backend,
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed))
calc = GroundStateEigensolver(self.qubit_converter, solver)
res_qasm = calc.solve(self.electronic_structure_problem)
hamiltonian = self.electronic_structure_problem.second_q_ops()[0]
qubit_op = self.qubit_converter.map(hamiltonian)
ansatz = solver.get_solver(self.electronic_structure_problem,
self.qubit_converter).ansatz
circuit = ansatz.assign_parameters(res_qasm.raw_result.optimal_point)
mean = calc.evaluate_operators(circuit, qubit_op)
self.assertAlmostEqual(res_qasm.eigenenergies[0], mean[0].real)
def _prepare_uccsd_hf(self, qubit_converter):
initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles,
qubit_converter)
ansatz = UCCSD(qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state)
return ansatz
def test_uccsd_hf(self):
""" uccsd hf test """
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SLSQP(maxiter=100)
backend = BasicAer.get_backend('statevector_simulator')
solver = VQE(ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=backend))
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=6)
@slow_test
def test_uccsd_hf_qasm(self):
""" uccsd hf test with qasm_simulator. """
qubit_converter = QubitConverter(ParityMapper())
ansatz = self._prepare_uccsd_hf(qubit_converter)
backend = BasicAer.get_backend('qasm_simulator')
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(ansatz=ansatz,
optimizer=optimizer,
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(
backend=backend,
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed))
gsc = GroundStateEigensolver(qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], -1.138, places=2)
def test_uccsd_hf_aer_statevector(self):
""" uccsd hf test with Aer statevector """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
backend = Aer.get_backend('statevector_simulator')
except ImportError as ex: # pylint: disable=broad-except
self.skipTest(
"Aer doesn't appear to be installed. Error: '{}'".format(
str(ex)))
return
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SLSQP(maxiter=100)
solver = VQE(ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=backend))
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=6)
@slow_test
def test_uccsd_hf_aer_qasm(self):
""" uccsd hf test with Aer qasm_simulator. """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
backend = Aer.get_backend('qasm_simulator')
except ImportError as ex: # pylint: disable=broad-except
self.skipTest(
"Aer doesn't appear to be installed. Error: '{}'".format(
str(ex)))
return
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(ansatz=ansatz,
optimizer=optimizer,
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(
backend=backend,
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed))
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], -1.138, places=2)
@slow_test
def test_uccsd_hf_aer_qasm_snapshot(self):
""" uccsd hf test with Aer qasm_simulator snapshot. """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
backend = Aer.get_backend('qasm_simulator')
except ImportError as ex: # pylint: disable=broad-except
self.skipTest(
"Aer doesn't appear to be installed. Error: '{}'".format(
str(ex)))
return
ansatz = self._prepare_uccsd_hf(self.qubit_converter)
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(ansatz=ansatz,
optimizer=optimizer,
expectation=AerPauliExpectation(),
quantum_instance=QuantumInstance(backend=backend))
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=3)
