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_second_q_ops_with_active_space(self):
"""Tests that the correct second quantized operator is created if an active space
transformer is provided."""
expected_num_of_sec_quant_ops = 6
expected_fermionic_op_path = self.get_resource_path(
"H2_631g_ferm_op_active_space",
"second_q/problems/resources",
)
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(
hdf5_input=self.get_resource_path("H2_631g.hdf5", "second_q/transformers")
)
trafo = ActiveSpaceTransformer(num_electrons=2, num_molecular_orbitals=2)
electronic_structure_problem = ElectronicStructureProblem(driver, [trafo])
electr_sec_quant_op, second_quantized_ops = electronic_structure_problem.second_q_ops()
with self.subTest("Check that the correct properties aren't None"):
# properties should never be None
self.assertIsNotNone(electronic_structure_problem.grouped_property)
self.assertIsNotNone(electronic_structure_problem.grouped_property_transformed)
with self.subTest("Check expected length of the list of second quantized operators."):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest("Check types in the list of second quantized operators."):
for second_quantized_op in second_quantized_ops.values():
assert isinstance(second_quantized_op, SecondQuantizedOp)
with self.subTest("Check components of electronic second quantized operator."):
assert all(
s[0] == t[0] and np.isclose(s[1], t[1])
for s, t in zip(expected_fermionic_op, electr_sec_quant_op.to_list())
)
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 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_excitation_preserving(self):
"""Test the excitation preserving wavefunction on a chemistry example."""
driver = HDF5Driver(
self.get_resource_path("test_driver_hdf5.hdf5",
"second_q/drivers/hdf5d"))
converter = QubitConverter(ParityMapper())
problem = ElectronicStructureProblem(driver)
_ = problem.second_q_ops()
particle_number = cast(
ParticleNumber,
problem.grouped_property_transformed.get_property(ParticleNumber))
num_particles = (particle_number.num_alpha, particle_number.num_beta)
num_spin_orbitals = particle_number.num_spin_orbitals
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(num_spin_orbitals, num_particles,
converter)
wavefunction = ExcitationPreserving(num_spin_orbitals)
wavefunction.compose(initial_state, front=True, inplace=True)
solver = VQE(
ansatz=wavefunction,
optimizer=optimizer,
quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator"),
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
),
)
gsc = GroundStateEigensolver(converter, solver)
result = gsc.solve(problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=4)
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_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])
class TestGroundStateEigensolver(QiskitNatureTestCase):
"""Test GroundStateEigensolver"""
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 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 _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()
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()
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()
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", "second_q/transformers"))
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 TestUCCSDHartreeFock(QiskitNatureTestCase):
"""Test for these extensions."""
@unittest.skipIf(not _optionals.HAS_PYSCF, "pyscf not available.")
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]],
]
@slow_test
def test_uccsd_hf_qpUCCD(self):
"""paired uccd test"""
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
self.num_spin_orbitals, self.num_particles, self.qubit_converter
)
ansatz = PUCCD(
self.qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state,
)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=BasicAer.get_backend("statevector_simulator")),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], self.reference_energy_pUCCD, places=6)
@slow_test
def test_uccsd_hf_qUCCD0(self):
"""singlet uccd test"""
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
self.num_spin_orbitals, self.num_particles, self.qubit_converter
)
ansatz = SUCCD(
self.qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state,
)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=BasicAer.get_backend("statevector_simulator")),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], self.reference_energy_UCCD0, places=6)
@unittest.skip("Skip until https://github.com/Qiskit/qiskit-nature/issues/91 is closed.")
def test_uccsd_hf_qUCCD0full(self):
"""singlet full uccd test"""
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
self.num_spin_orbitals, self.num_particles, self.qubit_converter
)
# TODO: add `full` option
ansatz = SUCCD(
self.qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state,
)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(backend=BasicAer.get_backend("statevector_simulator")),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0], self.reference_energy_UCCD0full, places=6)