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 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("aer_simulator")
except ImportError as ex: # pylint: disable=broad-except
self.skipTest(f"Aer doesn't appear to be installed. Error: '{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 test_print_result(self):
"""Regression test against issues with printing results."""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(self.qubit_converter, solver)
res = calc.solve(self.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_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_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_default(self):
"""Default execution"""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(self.qubit_converter, solver)
res = calc.solve(self.problem)
self.assertAlmostEqual(res.electronic_energies[0],
self.expected,
places=6)
def test_gradient(self, grad_method):
"""test for different gradient methods"""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
grad = Gradient(grad_method, epsilon=1.0)
calc = AdaptVQE(self.qubit_converter, solver, gradient=grad)
res = calc.solve(self.problem)
self.assertAlmostEqual(res.electronic_energies[0],
self.expected,
places=6)
def test_natural_gradients_invalid(self):
"""test that an exception is thrown when an invalid gradient method is used"""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
grad = NaturalGradient(grad_method="fin_diff",
qfi_method="lin_comb_full",
regularization="ridge")
calc = AdaptVQE(self.qubit_converter, solver, gradient=grad)
with self.assertRaises(QiskitNatureError):
_ = calc.solve(self.problem)
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 _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_delta_and_gradient(self):
"""test for when delta and gradient both are set"""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
delta1 = 0.01
grad = Gradient(grad_method="fin_diff", epsilon=1.0)
with self.assertRaises(TypeError):
_ = AdaptVQE(self.qubit_converter,
solver,
delta=delta1,
gradient=grad)
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 setUp(self):
super().setUp()
self.converter = QubitConverter(JordanWignerMapper())
self.seed = 50
self.quantum_instance = QuantumInstance(BasicAer.get_backend('statevector_simulator'),
shots=1,
seed_simulator=self.seed,
seed_transpiler=self.seed)
self._vqe_ucc_factory = VQEUCCFactory(self.quantum_instance)
def test_delta(self):
"""test for when delta is set instead of gradient"""
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
delta1 = 0.01
with warnings.catch_warnings(record=True):
warnings.simplefilter("always")
calc = AdaptVQE(self.qubit_converter, solver, delta=delta1)
res = calc.solve(self.problem)
self.assertAlmostEqual(res.electronic_energies[0],
self.expected,
places=6)
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 _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_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_aux_ops_reusability(self):
"""Test that the auxiliary operators can be reused"""
# Regression test against #1475
solver = VQEUCCFactory(QuantumInstance(BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(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.problem)
assert all(
frozenset(a.to_list()) == frozenset(b.to_list()) for a, b in zip(aux_ops, aux_ops_copy)
)
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_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)
def test_LiH(self):
"""Lih test"""
driver = PySCFDriver(
atom="Li .0 .0 .0; H .0 .0 1.6",
unit=UnitsType.ANGSTROM,
basis="sto3g",
)
transformer = ActiveSpaceTransformer(num_electrons=2,
num_molecular_orbitals=3)
problem = ElectronicStructureProblem(driver, [transformer])
solver = VQEUCCFactory(quantum_instance=QuantumInstance(
BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(self.qubit_converter, solver)
res = calc.solve(problem)
self.assertAlmostEqual(res.electronic_energies[0],
-8.855126478,
places=6)
def test_aux_ops_reusability(self):
"""Test that the auxiliary operators can be reused"""
# Regression test against #1475
solver = VQEUCCFactory(
QuantumInstance(BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(self.qubit_converter, solver)
modes = 4
h_1 = np.eye(modes, dtype=complex)
h_2 = np.zeros((modes, modes, modes, modes))
aux_ops = ElectronicEnergy([
OneBodyElectronicIntegrals(ElectronicBasis.MO, (h_1, None)),
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(h_2, None, None, None)),
]).second_q_ops()
aux_ops_copy = copy.deepcopy(aux_ops)
_ = calc.solve(self.problem)
assert all(
frozenset(a.to_list()) == frozenset(b.to_list())
for a, b in zip(aux_ops, aux_ops_copy))
