def test_uccsd_hf_qasm(self):
""" uccsd hf test with qasm_simulator. """
backend = BasicAer.get_backend('qasm_simulator')
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(var_form=self.var_form, optimizer=optimizer,
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(backend=backend,
seed_simulator=aqua_globals.random_seed,
seed_transpiler=aqua_globals.random_seed))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0], -1.138, places=2)
def test_aux_ops_reusability(self):
""" Test that the auxiliary operators can be reused """
# Regression test against #1475
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.transformation, solver)
modes = 4
h_1 = np.eye(modes, dtype=np.complex)
h_2 = np.zeros((modes, modes, modes, modes))
aux_ops = [FermionicOperator(h_1, h_2)]
aux_ops_copy = copy.deepcopy(aux_ops)
_ = calc.solve(self.driver, aux_ops)
assert all([a == b for a, b in zip(aux_ops, aux_ops_copy)])
def test_uccsd_hf(self):
""" uccsd hf test """
backend = BasicAer.get_backend('statevector_simulator')
solver = VQE(var_form=self.var_form,
optimizer=self.optimizer,
quantum_instance=QuantumInstance(backend=backend))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=6)
def test_vqe_uvccsd_factory(self):
""" Test with VQE plus UCCSD """
bosonic_transformation = BosonicTransformation(
qubit_mapping=BosonicQubitMappingType.DIRECT,
transformation_type=BosonicTransformationType.HARMONIC,
basis_size=2,
truncation=2)
optimizer = COBYLA(maxiter=5000)
solver = VQEUVCCSDFactory(QuantumInstance(BasicAer.get_backend('statevector_simulator')),
optimizer=optimizer)
gsc = GroundStateEigensolver(bosonic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.computed_vibronic_energies[0], self.reference_energy,
places=1)
def test_uccsd_hf_aer_statevector(self):
""" uccsd hf test with Aer statevector """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
except Exception as ex: # pylint: disable=broad-except
self.skipTest("Aer doesn't appear to be installed. Error: '{}'".format(str(ex)))
return
backend = Aer.get_backend('statevector_simulator')
solver = VQE(var_form=self.var_form, optimizer=self.optimizer,
quantum_instance=QuantumInstance(backend=backend))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0], self.reference_energy, places=6)
def _run_driver(driver,
transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False,
freeze_core=True):
fermionic_transformation = \
FermionicTransformation(transformation=transformation,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
freeze_core=freeze_core,
orbital_reduction=[])
solver = NumPyMinimumEigensolver()
gsc = GroundStateEigensolver(fermionic_transformation, solver)
result = gsc.solve(driver)
return result
def test_uccsd_hf_aer_qasm(self):
""" uccsd hf test with Aer qasm_simulator. """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
except Exception as ex: # pylint: disable=broad-except
self.skipTest("Aer doesn't appear to be installed. Error: '{}'".format(str(ex)))
return
backend = Aer.get_backend('qasm_simulator')
optimizer = SPSA(maxiter=200, last_avg=5)
solver = VQE(var_form=self.var_form, optimizer=optimizer,
expectation=PauliExpectation(),
quantum_instance=QuantumInstance(backend=backend,
seed_simulator=aqua_globals.random_seed,
seed_transpiler=aqua_globals.random_seed))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0], -1.138, places=2)
def test_uccsd_hf_qpUCCD(self):
""" paired uccd test """
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
self.fermionic_transformation.molecule_info['num_orbitals'],
self.fermionic_transformation.molecule_info['num_particles'],
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation.
_two_qubit_reduction)
var_form = UCCSD(
num_orbitals=self.fermionic_transformation.
molecule_info['num_orbitals'],
num_particles=self.fermionic_transformation.
molecule_info['num_particles'],
active_occupied=None,
active_unoccupied=None,
initial_state=initial_state,
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation.
_two_qubit_reduction,
num_time_slices=1,
shallow_circuit_concat=False,
method_doubles='pucc',
excitation_type='d')
solver = VQE(
var_form=var_form,
optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend('statevector_simulator')))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.energy,
self.reference_energy_pUCCD,
places=6)
def test_tapered_op(self):
""" tapered op test """
optimizer = SLSQP(maxiter=1000)
init_state = HartreeFock(
num_orbitals=self.fermionic_transformation.
molecule_info['num_orbitals'],
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation.
_two_qubit_reduction,
num_particles=self.fermionic_transformation.
molecule_info['num_particles'],
sq_list=self.z2_symmetries.sq_list)
var_form = UCCSD(
num_orbitals=self.fermionic_transformation.
molecule_info['num_orbitals'],
num_particles=self.fermionic_transformation.
molecule_info['num_particles'],
active_occupied=None,
active_unoccupied=None,
initial_state=init_state,
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation.
_two_qubit_reduction,
num_time_slices=1,
z2_symmetries=self.z2_symmetries)
solver = VQE(
var_form=var_form,
optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend('statevector_simulator')))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy,
places=6)
def test_potential_interface(self):
"""Tests potential interface."""
seed = 50
aqua_globals.random_seed = seed
stretch = partial(Molecule.absolute_distance, atom_pair=(1, 0))
# H-H molecule near equilibrium geometry
m = Molecule(geometry=[
['H', [0., 0., 0.]],
['H', [1., 0., 0.]],
],
degrees_of_freedom=[stretch],
masses=[1.6735328E-27, 1.6735328E-27])
f_t = FermionicTransformation()
driver = PySCFDriver(molecule=m)
f_t.transform(driver)
solver = NumPyMinimumEigensolver()
me_gss = GroundStateEigensolver(f_t, solver)
# Run BOPESSampler with exact eigensolution
points = np.arange(0.45, 5.3, 0.3)
sampler = BOPESSampler(gss=me_gss)
res = sampler.sample(driver, points)
# Testing Potential interface
pot = MorsePotential(m)
pot.fit(res.points, res.energies)
np.testing.assert_array_almost_equal([pot.alpha, pot.r_0],
[2.235, 0.720],
decimal=3)
np.testing.assert_array_almost_equal([pot.d_e, pot.m_shift],
[0.2107, -1.1419],
decimal=3)
def test_h2_bopes_sampler(self):
"""Test BOPES Sampler on H2"""
seed = 50
aqua_globals.random_seed = seed
# Molecule
dof = partial(Molecule.absolute_distance, atom_pair=(1, 0))
m = Molecule(geometry=[['H', [0., 0., 1.]], ['H', [0., 0.45, 1.]]],
degrees_of_freedom=[dof])
f_t = FermionicTransformation()
driver = PySCFDriver(molecule=m)
qubitop, _ = f_t.transform(driver)
# Quantum Instance:
shots = 1
backend = 'statevector_simulator'
quantum_instance = QuantumInstance(BasicAer.get_backend(backend),
shots=shots)
quantum_instance.run_config.seed_simulator = seed
quantum_instance.compile_config['seed_transpiler'] = seed
# Variational form
i_state = HartreeFock(
num_orbitals=f_t._molecule_info['num_orbitals'],
qubit_mapping=f_t._qubit_mapping,
two_qubit_reduction=f_t._two_qubit_reduction,
num_particles=f_t._molecule_info['num_particles'],
sq_list=f_t._molecule_info['z2_symmetries'].sq_list)
var_form = RealAmplitudes(qubitop.num_qubits,
reps=1,
entanglement='full',
skip_unentangled_qubits=False)
var_form.compose(i_state, front=True)
# Classical optimizer:
# Analytic Quantum Gradient Descent (AQGD) (with Epochs)
aqgd_max_iter = [10] + [1] * 100
aqgd_eta = [1e0] + [1.0 / k for k in range(1, 101)]
aqgd_momentum = [0.5] + [0.5] * 100
optimizer = AQGD(maxiter=aqgd_max_iter,
eta=aqgd_eta,
momentum=aqgd_momentum,
tol=1e-6,
averaging=4)
# Min Eigensolver: VQE
solver = VQE(var_form=var_form,
optimizer=optimizer,
quantum_instance=quantum_instance,
expectation=PauliExpectation())
me_gss = GroundStateEigensolver(f_t, solver)
# BOPES sampler
sampler = BOPESSampler(gss=me_gss)
# absolute internuclear distance in Angstrom
points = [0.7, 1.0, 1.3]
results = sampler.sample(driver, points)
points_run = results.points
energies = results.energies
np.testing.assert_array_almost_equal(points_run, [0.7, 1.0, 1.3])
np.testing.assert_array_almost_equal(
energies, [-1.13618945, -1.10115033, -1.03518627], decimal=2)
def test_npme(self):
""" Test NumPyMinimumEigensolver """
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.transformation, solver)
res = calc.solve(self.driver)
self.assertAlmostEqual(res.energy, self.reference_energy, places=6)
def test_vqe_uccsd(self):
""" Test VQE UCCSD case """
solver = VQEUCCSDFactory(QuantumInstance(BasicAer.get_backend('statevector_simulator')))
calc = GroundStateEigensolver(self.transformation, solver)
res = calc.solve(self.driver)
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.transformation, solver)
res = calc.solve(self.driver)
self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6)