def test_custom_minimum_eigensolver(self):
""" Test custom MES """
class CustomFactory(VQEUCCFactory):
"""A custom MESFactory"""
def get_solver(self, problem, qubit_converter):
q_molecule_transformed = cast(
QMolecule, problem.molecule_data_transformed)
num_molecular_orbitals = q_molecule_transformed.num_molecular_orbitals
num_particles = (q_molecule_transformed.num_alpha,
q_molecule_transformed.num_beta)
num_spin_orbitals = 2 * num_molecular_orbitals
initial_state = HartreeFock(num_spin_orbitals, num_particles,
qubit_converter)
ansatz = UCC(qubit_converter=qubit_converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
excitations='d',
initial_state=initial_state)
vqe = VQE(ansatz=ansatz,
quantum_instance=self._quantum_instance,
optimizer=L_BFGS_B())
return vqe
solver = CustomFactory(
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_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_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_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 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_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_vqe_adapt_check_cyclicity(self):
"""AdaptVQE index cycle detection"""
param_list = [
([1, 1], True),
([1, 11], False),
([11, 1], False),
([1, 12], False),
([12, 2], False),
([1, 1, 1], True),
([1, 2, 1], False),
([1, 2, 2], True),
([1, 2, 21], False),
([1, 12, 2], False),
([11, 1, 2], False),
([1, 2, 1, 1], True),
([1, 2, 1, 2], True),
([1, 2, 1, 21], False),
([11, 2, 1, 2], False),
([1, 11, 1, 111], False),
([11, 1, 111, 1], False),
([1, 2, 3, 1, 2, 3], True),
([1, 2, 3, 4, 1, 2, 3], False),
([11, 2, 3, 1, 2, 3], False),
([1, 2, 3, 1, 2, 31], False),
([1, 2, 3, 4, 1, 2, 3, 4], True),
([11, 2, 3, 4, 1, 2, 3, 4], False),
([1, 2, 3, 4, 1, 2, 3, 41], False),
([1, 2, 3, 4, 5, 1, 2, 3, 4], False),
]
for seq, is_cycle in param_list:
with self.subTest(msg="Checking index cyclicity in:", seq=seq):
self.assertEqual(is_cycle, AdaptVQE._check_cyclicity(seq))
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_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_custom_excitation_pool(self):
"""Test custom excitation pool"""
class CustomFactory(VQEUCCFactory):
"""A custom MES factory."""
def get_solver(self, problem, qubit_converter):
solver = super().get_solver(problem, qubit_converter)
# Here, we can create essentially any custom excitation pool.
# For testing purposes only, we simply select some hopping operator already
# available in the ansatz object.
custom_excitation_pool = [solver.ansatz.operators[2]]
solver.ansatz.operators = custom_excitation_pool
return solver
solver = CustomFactory(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_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_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))
def test_custom_minimum_eigensolver(self):
"""Test custom MES"""
class CustomFactory(VQEUCCFactory):
"""A custom MES Factory"""
def get_solver(self, problem, qubit_converter):
particle_number = cast(
ParticleNumber,
problem.grouped_property_transformed.get_property(
ParticleNumber),
)
num_spin_orbitals = particle_number.num_spin_orbitals
num_particles = (particle_number.num_alpha,
particle_number.num_beta)
initial_state = HartreeFock(num_spin_orbitals, num_particles,
qubit_converter)
ansatz = UCC(
qubit_converter=qubit_converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
excitations="d",
initial_state=initial_state,
)
vqe = VQE(
ansatz=ansatz,
quantum_instance=self.minimum_eigensolver.quantum_instance,
optimizer=L_BFGS_B(),
)
return vqe
solver = CustomFactory(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)