def test_vqe_uvccsd_with_callback(self):
"""Test VQE UVCCSD with callback."""
def cb_callback(nfev, parameters, energy, stddev):
print(f"iterations {nfev}: energy: {energy}")
optimizer = COBYLA(maxiter=5000)
quantum_instance = QuantumInstance(
backend=qiskit.BasicAer.get_backend("statevector_simulator"),
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
)
solver = VQEUVCCFactory(quantum_instance=quantum_instance,
optimizer=optimizer,
callback=cb_callback)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, "sd")
with contextlib.redirect_stdout(io.StringIO()) as out:
results = esc.solve(self.vibrational_problem)
for idx, energy in enumerate(self.reference_energies):
self.assertAlmostEqual(results.computed_vibrational_energies[idx],
energy,
places=1)
for idx, line in enumerate(out.getvalue().split("\n")):
if line.strip():
self.assertTrue(
line.startswith(f"iterations {idx+1}: energy: "))
def _solve_with_vqe_mes(self, converter: QubitConverter):
solver = VQEUCCFactory(self.quantum_instance)
gsc = GroundStateEigensolver(converter, solver)
esc = QEOM(gsc, "sd")
results = esc.solve(self.electronic_structure_problem)
for idx, energy in enumerate(self.reference_energies):
self.assertAlmostEqual(results.computed_energies[idx],
energy,
places=4)
def test_numpy_mes(self):
"""Test NumPyMinimumEigenSolver with QEOM"""
solver = NumPyMinimumEigensolver()
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, "sd")
results = esc.solve(self.electronic_structure_problem)
for idx, energy in enumerate(self.reference_energies):
self.assertAlmostEqual(results.computed_energies[idx],
energy,
places=4)
def test_vqe_mes(self):
"""Test VQEUCCSDFactory with QEOM"""
solver = VQEUCCFactory(self.quantum_instance)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, "sd")
results = esc.solve(self.electronic_structure_problem)
for idx in range(len(self.reference_energies)):
self.assertAlmostEqual(results.computed_energies[idx],
self.reference_energies[idx],
places=4)
def test_numpy_mes(self):
""" Test with NumPyMinimumEigensolver """
solver = NumPyMinimumEigensolverFactory(
use_default_filter_criterion=True)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, 'sd')
results = esc.solve(self.vibrational_problem)
for idx in range(len(self.reference_energies)):
self.assertAlmostEqual(results.computed_vibrational_energies[idx],
self.reference_energies[idx],
places=4)
def test_vqe_uvccsd_factory(self):
""" Test with VQE plus UVCCSD """
optimizer = COBYLA(maxiter=5000)
solver = VQEUVCCFactory(QuantumInstance(
BasicAer.get_backend('statevector_simulator')),
optimizer=optimizer)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, 'sd')
results = esc.solve(self.vibrational_problem)
for idx in range(len(self.reference_energies)):
self.assertAlmostEqual(results.computed_vibrational_energies[idx],
self.reference_energies[idx],
places=1)
def test_vqe_uvccsd_factory(self):
"""Test with VQE plus UVCCSD"""
optimizer = COBYLA(maxiter=5000)
solver = VQEUVCCFactory(
QuantumInstance(
qiskit.Aer.get_backend("aer_simulator_statevector")),
optimizer=optimizer,
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, "sd")
results = esc.solve(self.vibrational_problem)
for idx, energy in enumerate(self.reference_energies):
self.assertAlmostEqual(results.computed_vibrational_energies[idx],
energy,
places=1)
def test_vqe_uvccsd_factory(self):
"""Test with VQE plus UVCCSD"""
optimizer = COBYLA(maxiter=5000)
quantum_instance = QuantumInstance(
backend=qiskit.BasicAer.get_backend("statevector_simulator"),
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
)
solver = VQEUVCCFactory(quantum_instance=quantum_instance,
optimizer=optimizer)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, "sd")
results = esc.solve(self.vibrational_problem)
for idx, energy in enumerate(self.reference_energies):
self.assertAlmostEqual(results.computed_vibrational_energies[idx],
energy,
places=1)
def test_vqe_uvcc_factory_with_user_initial_point(self):
"""Test VQEUVCCFactory when using it with a user defined initial point."""
initial_point = np.asarray(
[-7.35250290e-05, -9.73079292e-02, -5.43346282e-05])
optimizer = COBYLA(maxiter=1)
quantum_instance = QuantumInstance(
backend=qiskit.BasicAer.get_backend("statevector_simulator"),
seed_simulator=algorithm_globals.random_seed,
seed_transpiler=algorithm_globals.random_seed,
)
solver = VQEUVCCFactory(quantum_instance=quantum_instance,
optimizer=optimizer,
initial_point=initial_point)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
esc = QEOM(gsc, "sd")
results = esc.solve(self.vibrational_problem)
np.testing.assert_array_almost_equal(
results.raw_result.ground_state_raw_result.optimal_point,
initial_point)
def test_h2_bopes_sampler_qeom(self):
"""Test BOPES Sampler on H2"""
# Molecule
dof = partial(Molecule.absolute_distance, atom_pair=(1, 0))
m = Molecule(
geometry=[["H", [0.0, 0.0, 1.0]], ["H", [0.0, 0.45, 1.0]]],
degrees_of_freedom=[dof],
)
driver = ElectronicStructureMoleculeDriver(
m, driver_type=ElectronicStructureDriverType.PYSCF)
problem = ElectronicStructureProblem(driver)
qubit_converter = QubitConverter(JordanWignerMapper(),
z2symmetry_reduction=None)
quantum_instance = QuantumInstance(
backend=qiskit.providers.aer.Aer.get_backend(
"aer_simulator_statevector"),
seed_simulator=self.seed,
seed_transpiler=self.seed,
)
solver = VQE(quantum_instance=quantum_instance)
me_gsc = GroundStateEigensolver(qubit_converter, solver)
qeom_solver = QEOM(me_gsc, "sd")
# BOPES sampler
sampler = BOPESSampler(qeom_solver)
# absolute internuclear distance in Angstrom
points = [0.7, 1.0, 1.3]
results = sampler.sample(problem, 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, -0.47845306, -0.1204519, 0.5833141],
[-1.10115033, -0.74587179, -0.35229063, 0.03904763],
[-1.03518627, -0.85523694, -0.42240202, -0.21860355],
],
decimal=2,
)