def test_chc_vscf(self):
""" chc vscf test """
co2_2modes_2modals_2body = [
[[[[0, 0, 0]], 320.8467332810141], [[[0, 1, 1]],
1760.878530705873],
[[[1, 0, 0]], 342.8218290247543], [[[1, 1, 1]],
1032.396323618631]],
[[[[0, 0, 0], [1, 0, 0]], -57.34003649795117],
[[[0, 0, 1], [1, 0, 0]], -56.33205925807966],
[[[0, 1, 0], [1, 0, 0]], -56.33205925807966],
[[[0, 1, 1], [1, 0, 0]], -60.13032761856809],
[[[0, 0, 0], [1, 0, 1]], -65.09576309934431],
[[[0, 0, 1], [1, 0, 1]], -62.2363839133389],
[[[0, 1, 0], [1, 0, 1]], -62.2363839133389],
[[[0, 1, 1], [1, 0, 1]], -121.5533969109279],
[[[0, 0, 0], [1, 1, 0]], -65.09576309934431],
[[[0, 0, 1], [1, 1, 0]], -62.2363839133389],
[[[0, 1, 0], [1, 1, 0]], -62.2363839133389],
[[[0, 1, 1], [1, 1, 0]], -121.5533969109279],
[[[0, 0, 0], [1, 1, 1]], -170.744837386338],
[[[0, 0, 1], [1, 1, 1]], -167.7433236025723],
[[[0, 1, 0], [1, 1, 1]], -167.7433236025723],
[[[0, 1, 1], [1, 1, 1]], -179.0536532281924]]
]
num_modes = 2
num_modals = [2, 2]
vibrational_op_labels = _create_labels(co2_2modes_2modals_2body)
vibr_op = VibrationalOp(vibrational_op_labels, num_modes, num_modals)
converter = QubitConverter(DirectMapper())
qubit_op = converter.convert_match(vibr_op)
init_state = VSCF(num_modals)
num_qubits = sum(num_modals)
excitations = []
excitations += generate_vibration_excitations(num_excitations=1,
num_modals=num_modals)
excitations += generate_vibration_excitations(num_excitations=2,
num_modals=num_modals)
chc_ansatz = CHC(num_qubits,
ladder=False,
excitations=excitations,
initial_state=init_state)
backend = QuantumInstance(
BasicAer.get_backend('statevector_simulator'),
seed_transpiler=2,
seed_simulator=2)
optimizer = COBYLA(maxiter=1000)
algo = VQE(chc_ansatz, optimizer=optimizer, quantum_instance=backend)
vqe_result = algo.compute_minimum_eigenvalue(qubit_op)
energy = vqe_result.optimal_value
self.assertAlmostEqual(energy, self.reference_energy, places=4)
def test_create_labels(self):
"""Tests that correct labels are built."""
logfile = self.get_resource_path(
'CO2_freq_B3LYP_ccpVDZ.log',
'problems/second_quantization/vibrational/resources')
driver = GaussianForcesDriver(logfile=logfile)
watson_hamiltonian = driver.run()
num_modals = 2
truncation_order = 3
num_modes = watson_hamiltonian.num_modes
num_modals = [num_modals] * num_modes
boson_hamilt_harm_basis = HarmonicBasis(watson_hamiltonian, num_modals,
truncation_order).convert()
labels, coeffs = zip(*_create_labels(boson_hamilt_harm_basis))
self.assertSetEqual(frozenset(labels), frozenset(expected_labels))
self.assertSetEqual(frozenset(coeffs), frozenset(expected_coeffs))
def build_vibrational_op_from_ints(h_mat: List[List[Tuple[List[List[int]], complex]]],
num_modes: int,
num_modals: List[int],
) -> VibrationalOp:
"""
Builds a :class:`VibrationalOp` based on an integral list as produced by
:meth:`HarmonicBasis.convert()`.
Args:
h_mat: integral list.
num_modes: the number of modes.
num_modals: the number of modals.
Returns:
The constructed VibrationalOp.
"""
all_labels = _create_labels(h_mat)
return VibrationalOp(all_labels, num_modes, num_modals)
