def setUp(self):
super().setUp()
self.driver1 = HDF5Driver(
hdf5_input=self.get_resource_path('test_oovqe_h4.hdf5'))
self.driver2 = HDF5Driver(
hdf5_input=self.get_resource_path('test_oovqe_lih.hdf5'))
self.driver3 = HDF5Driver(
hdf5_input=self.get_resource_path('test_oovqe_h4_uhf.hdf5'))
self.energy1_rotation = -3.0104
self.energy1 = -2.77 # energy of the VQE with pUCCD ansatz and LBFGSB optimizer
self.energy2 = -7.70
self.energy3 = -2.50
self.initial_point1 = [
0.039374, -0.47225463, -0.61891996, 0.02598386, 0.79045546,
-0.04134567, 0.04944946, -0.02971617, -0.00374005, 0.77542149
]
self.seed = 50
self.optimizer = COBYLA(maxiter=1)
self.transformation1 = \
FermionicTransformation(qubit_mapping=FermionicQubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False)
self.transformation2 = \
FermionicTransformation(qubit_mapping=FermionicQubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False,
freeze_core=True)
self.quantum_instance = QuantumInstance(
BasicAer.get_backend('statevector_simulator'),
shots=1,
seed_simulator=self.seed,
seed_transpiler=self.seed)
def setUp(self):
super().setUp()
driver = HDF5Driver(
hdf5_input=self.get_resource_path('test_driver_hdf5.hdf5'))
temp_qmolecule = driver.run()
file, self.save_file = tempfile.mkstemp(suffix='.hdf5')
os.close(file)
temp_qmolecule.save(self.save_file)
# Tests are run on self.qmolecule which is from new saved HDF5 file
# so save is tested based on getting expected values as per original
driver = HDF5Driver(hdf5_input=self.save_file)
self.qmolecule = driver.run()
def get_H2_Hamiltonian(bond_length):
operator = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True,
freeze_core=False,
orbital_reduction=None)
if bond_length==0.735: driver= HDF5Driver("H2/H2_equilibrium_0.735_sto-3g.hdf5")
else: driver= HDF5Driver("H2/{:1.1f}_sto-3g.hdf5".format(bond_length))
qubit_op, aux_ops = operator.run(driver.run())
return qubit_op, operator
def test_swaprz(self):
""" SwapRZ variational form test """
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
operator = Hamiltonian(qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False)
qubit_op, _ = operator.run(qmolecule)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
qubit_op.num_qubits,
operator.molecule_info['num_orbitals'],
operator.molecule_info['num_particles'],
qubit_mapping=operator._qubit_mapping,
two_qubit_reduction=operator._two_qubit_reduction)
var_form = SwapRZ(qubit_op.num_qubits, initial_state=initial_state)
algo = VQE(qubit_op, var_form, optimizer)
result = algo.run(
QuantumInstance(BasicAer.get_backend('statevector_simulator'),
seed_simulator=aqua_globals.random_seed,
seed_transpiler=aqua_globals.random_seed))
_, result = operator.process_algorithm_result(result)
self.assertAlmostEqual(result['energy'],
self.reference_energy,
places=6)
def setUp(self):
super().setUp()
self.reference_energy = -1.1373060356951838
self.seed = 700
aqua_globals.random_seed = self.seed
self.driver = HDF5Driver(
self.get_resource_path('test_driver_hdf5.hdf5'))
fermionic_transformation = FermionicTransformation(
qubit_mapping=QubitMappingType.PARITY, two_qubit_reduction=False)
self.qubit_op, _ = fermionic_transformation.transform(self.driver)
self.fermionic_transformation = fermionic_transformation
self.optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
fermionic_transformation.molecule_info['num_orbitals'],
fermionic_transformation.molecule_info['num_particles'],
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction)
self.var_form = UCCSD(
num_orbitals=fermionic_transformation.
molecule_info['num_orbitals'],
num_particles=fermionic_transformation.
molecule_info['num_particles'],
initial_state=initial_state,
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction)
def test_swaprz(self, mode):
""" SwapRZ variational form test """
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
operator = Hamiltonian(qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False)
qubit_op, _ = operator.run(qmolecule)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
operator.molecule_info['num_orbitals'],
operator.molecule_info['num_particles'],
qubit_mapping=operator._qubit_mapping,
two_qubit_reduction=operator._two_qubit_reduction)
if mode == 'wrapped':
warnings.filterwarnings('ignore', category=DeprecationWarning)
wavefunction = SwapRZ(qubit_op.num_qubits,
initial_state=initial_state)
else:
wavefunction = ExcitationPreserving(qubit_op.num_qubits,
initial_state=initial_state)
algo = VQE(qubit_op, wavefunction, optimizer)
if mode == 'wrapped':
warnings.filterwarnings('always', category=DeprecationWarning)
result = algo.run(
QuantumInstance(BasicAer.get_backend('statevector_simulator'),
seed_simulator=aqua_globals.random_seed,
seed_transpiler=aqua_globals.random_seed))
result = operator.process_algorithm_result(result)
self.assertAlmostEqual(result.energy, self.reference_energy, places=6)
def test_excitation_preserving(self):
"""Test the excitation preserving wavefunction on a chemistry example."""
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
fermionic_transformation = FermionicTransformation(
qubit_mapping=QubitMappingType.PARITY, two_qubit_reduction=False)
qubit_op, _ = fermionic_transformation.transform(driver)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
fermionic_transformation.molecule_info['num_orbitals'],
fermionic_transformation.molecule_info['num_particles'],
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction)
wavefunction = ExcitationPreserving(qubit_op.num_qubits,
initial_state=initial_state)
solver = VQE(var_form=wavefunction,
optimizer=optimizer,
quantum_instance=QuantumInstance(
BasicAer.get_backend('statevector_simulator'),
seed_simulator=aqua_globals.random_seed,
seed_transpiler=aqua_globals.random_seed))
gsc = GroundStateEigensolver(fermionic_transformation, solver)
result = gsc.solve(driver)
self.assertAlmostEqual(result.energy, self.reference_energy, places=4)
def test_uccsd_hf(self):
""" uccsd hf test """
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
core = Hamiltonian(qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True)
qubit_op, _ = core.run(qmolecule)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'],
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
var_form = UCCSD(num_orbitals=core.molecule_info['num_orbitals'],
num_particles=core.molecule_info['num_particles'],
initial_state=initial_state,
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
algo = VQE(qubit_op, var_form, optimizer)
result = algo.run(
QuantumInstance(BasicAer.get_backend('statevector_simulator')))
result = core.process_algorithm_result(result)
self.assertAlmostEqual(result.energy, self.reference_energy, places=6)
def test_excitation_preserving(self):
"""Test the excitation preserving wavefunction on a chemistry example."""
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
operator = Hamiltonian(qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False)
qubit_op, _ = operator.run(qmolecule)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
operator.molecule_info['num_orbitals'],
operator.molecule_info['num_particles'],
qubit_mapping=operator._qubit_mapping,
two_qubit_reduction=operator._two_qubit_reduction)
wavefunction = ExcitationPreserving(qubit_op.num_qubits,
initial_state=initial_state)
algo = VQE(qubit_op, wavefunction, optimizer)
result = algo.run(
QuantumInstance(BasicAer.get_backend('statevector_simulator'),
seed_simulator=aqua_globals.random_seed,
seed_transpiler=aqua_globals.random_seed))
result = operator.process_algorithm_result(result)
self.assertAlmostEqual(result.energy, self.reference_energy, places=6)
def setUp(self):
super().setUp()
self.reference_energy = -1.1373060356951838
self.seed = 700
aqua_globals.random_seed = self.seed
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
core = Hamiltonian(qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True)
self.qubit_op, _ = core.run(qmolecule)
self.core = core
self.optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'],
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
self.var_form = UCCSD(
num_orbitals=core.molecule_info['num_orbitals'],
num_particles=core.molecule_info['num_particles'],
initial_state=initial_state,
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
def setUp(self):
super().setUp()
driver = HDF5Driver(hdf5_input=self.get_resource_path('test_driver_hdf5.hdf5'))
self.qmolecule = driver.run()
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True,
freeze_core=False,
orbital_reduction=[])
self.qubit_op, self.aux_ops = core.run(self.qmolecule)
self.reference_energy = -1.857275027031588
def _create_components_for_tests(self, path='', freeze_core=False,
two_qubit_reduction=False, initial_point=None):
""" Instantiate classes necessary to run the test out of HDF5 files of QMolecules."""
driver = HDF5Driver(hdf5_input=self.get_resource_path(path))
qmolecule = driver.run()
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=two_qubit_reduction,
freeze_core=freeze_core,
orbital_reduction=[])
algo_input = core.run(qmolecule)
qubit_op = algo_input[0]
init_state = HartreeFock(
num_orbitals=core._molecule_info['num_orbitals'],
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction,
num_particles=core._molecule_info['num_particles'])
var_form = UCCSD(
num_orbitals=core._molecule_info['num_orbitals'],
num_particles=core._molecule_info['num_particles'],
active_occupied=None, active_unoccupied=None,
initial_state=init_state,
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction,
num_time_slices=1,
method_doubles='pucc',
same_spin_doubles=False,
method_singles='both',
skip_commute_test=True,
excitation_type='d')
algo = OOVQE(operator=qubit_op,
var_form=var_form,
optimizer=self.optimizer,
core=core,
qmolecule=qmolecule,
expectation=MatrixExpectation(),
initial_point=initial_point)
return qmolecule, core, qubit_op, var_form, algo
def setUp(self):
driver = HDF5Driver(hdf5_input=self._get_resource_path('test_driver_hdf5.hdf5'))
self.qmolecule = driver.run()