def test_uccsd_hf_qUCCD0full(self):
"""singlet full uccd test"""
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles,
self.qubit_converter)
# TODO: add `full` option
ansatz = SUCCD(
self.qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state,
)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend("statevector_simulator")),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy_UCCD0full,
places=6)
def test_uccsd_hf_qUCCD0(self):
"""singlet uccd test"""
self.skipTest(
"Temporarily skip test until the changes done by "
"https://github.com/Qiskit/qiskit-terra/pull/7551 are handled properly."
)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles,
self.qubit_converter)
ansatz = SUCCD(
self.qubit_converter,
self.num_particles,
self.num_spin_orbitals,
initial_state=initial_state,
)
solver = VQE(
ansatz=ansatz,
optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend("statevector_simulator")),
)
gsc = GroundStateEigensolver(self.qubit_converter, solver)
result = gsc.solve(self.electronic_structure_problem)
self.assertAlmostEqual(result.total_energies[0],
self.reference_energy_UCCD0,
places=6)
def test_succd_ansatz(self, num_spin_orbitals, num_particles, expect):
"""Tests the SUCCD Ansatz."""
converter = QubitConverter(JordanWignerMapper())
ansatz = SUCCD(qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_succd_ansatz_with_singles(self, num_spin_orbitals, num_particles,
include_singles, expect):
"""Tests the SUCCD Ansatz with included single excitations."""
converter = QubitConverter(JordanWignerMapper())
ansatz = SUCCD(qubit_converter=converter,
num_particles=num_particles,
num_spin_orbitals=num_spin_orbitals,
include_singles=include_singles)
assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_raise_non_singlet(self):
"""Test an error is raised when the number of alpha and beta electrons differ."""
with self.assertRaises(QiskitNatureError):
SUCCD(num_particles=(2, 1))