def setUp(self):
super().setUp()
self.reference_energy = 2539.259482550559
basis = [2, 2, 2, 2] # 4 modes and 2 modals per mode
self.bos_op = BosonicOperator(self.CO2_B3LYP_ccpVDZ_4MODES_2MODALS,
basis)
def setUp(self):
super().setUp()
self.reference_energy = 2536.4879763624226
self.basis = [2, 2, 2, 2] # 4 modes and 2 modals per mode
self.bos_op = BosonicOperator(self.CO2_B3LYP_ccpVDZ_4MODES_2MODALS,
self.basis)
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]]
]
basis = [2, 2]
bosonic_op = BosonicOperator(co2_2modes_2modals_2body, basis)
qubit_op = bosonic_op.mapping('direct', threshold=1e-5)
init_state = VSCF(basis)
num_qubits = sum(basis)
uvcc_varform = UVCC(num_qubits, basis, [0, 1])
excitations = uvcc_varform.excitations_in_qubit_format()
chc_varform = 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(qubit_op, chc_varform, optimizer)
vqe_result = algo.run(backend)
energy = vqe_result['optimal_value']
self.assertAlmostEqual(energy, self.reference_energy, places=4)
def test_harmonic_basis(self):
"""test for obtaining the hamiltonian in the harmonic basis"""
num_modals = 2
hamiltonian_in_harmonic_basis = \
self.gaussian_log_data.compute_harmonic_modes(num_modals, truncation_order=2)
basis = [num_modals, num_modals, num_modals,
num_modals] # 4 modes and 2 modals per mode
bos_op = BosonicOperator(hamiltonian_in_harmonic_basis, basis)
qubit_op = bos_op.mapping('direct', threshold=1e-5)
algo = NumPyEigensolver(qubit_op, k=100)
result = algo.run()
vecs = result['eigenstates']
energies = result['eigenvalues']
gs_energy = bos_op.ground_state_energy(vecs, energies)
self.assertAlmostEqual(gs_energy, self.reference_energy, places=6)
class TestBosonicOperator(QiskitChemistryTestCase):
"""Bosonic Operator tests."""
CO2_B3LYP_ccpVDZ_4MODES_2MODALS = [
[[[[0, 0, 0]], 1215.682529375], [[[0, 1, 1]], 3656.9551768750007],
[[[1, 0, 0]], 682.5053337500001], [[[1, 0, 1]], -46.77167173323271],
[[[1, 1, 0]], -46.77167173323271], [[[1, 1, 1]], 2050.1464387500005],
[[[2, 0, 0]], 329.41209562500006], [[[2, 1, 1]], 992.0224281250003],
[[[3, 0, 0]], 328.12046812500006], [[[3, 1, 1]], 985.5642906250002]],
[[[[1, 0, 0], [0, 0, 0]], 5.039653750000002],
[[[1, 0, 0], [0, 1, 1]], 15.118961250000009],
[[[1, 0, 1], [0, 0, 0]], -89.0908653064951],
[[[1, 0, 1], [0, 1, 1]], -267.27259591948535],
[[[1, 1, 0], [0, 0, 0]], -89.0908653064951],
[[[1, 1, 0], [0, 1, 1]], -267.27259591948535],
[[[1, 1, 1], [0, 0, 0]], 15.118961250000009],
[[[1, 1, 1], [0, 1, 1]], 45.35688375000003],
[[[2, 0, 0], [0, 0, 0]], -6.3850425000000035],
[[[2, 0, 0], [0, 1, 1]], -19.15512750000001],
[[[2, 0, 0], [1, 0, 0]], -2.5657231250000008],
[[[2, 0, 0], [1, 0, 1]], 21.644966371722845],
[[[2, 0, 0], [1, 1, 0]], 21.644966371722845],
[[[2, 0, 0], [1, 1, 1]], -7.697169375000003],
[[[2, 0, 1], [0, 0, 1]], -2.0085637500000004],
[[[2, 0, 1], [0, 1, 0]], -2.0085637500000004],
[[[2, 1, 0], [0, 0, 1]], -2.0085637500000004],
[[[2, 1, 0], [0, 1, 0]], -2.0085637500000004],
[[[2, 1, 1], [0, 0, 0]], -19.15512750000001],
[[[2, 1, 1], [0, 1, 1]], -57.46538250000003],
[[[2, 1, 1], [1, 0, 0]], -7.697169375000004],
[[[2, 1, 1], [1, 0, 1]], 64.93489911516855],
[[[2, 1, 1], [1, 1, 0]], 64.93489911516855],
[[[2, 1, 1], [1, 1, 1]], -23.091508125000015],
[[[3, 0, 0], [0, 0, 0]], -4.595841875000001],
[[[3, 0, 0], [0, 1, 1]], -13.787525625000006],
[[[3, 0, 0], [1, 0, 0]], -1.683979375000001],
[[[3, 0, 0], [1, 0, 1]], 6.412754934114709],
[[[3, 0, 0], [1, 1, 0]], 6.412754934114709],
[[[3, 0, 0], [1, 1, 1]], -5.051938125000003],
[[[3, 0, 0], [2, 0, 0]], -0.5510218750000002],
[[[3, 0, 0], [2, 1, 1]], -1.6530656250000009],
[[[3, 0, 1], [0, 0, 1]], 3.5921675000000004],
[[[3, 0, 1], [0, 1, 0]], 3.5921675000000004],
[[[3, 0, 1], [2, 0, 1]], 7.946551250000004],
[[[3, 0, 1], [2, 1, 0]], 7.946551250000004],
[[[3, 1, 0], [0, 0, 1]], 3.5921675000000004],
[[[3, 1, 0], [0, 1, 0]], 3.5921675000000004],
[[[3, 1, 0], [2, 0, 1]], 7.946551250000004],
[[[3, 1, 0], [2, 1, 0]], 7.946551250000004],
[[[3, 1, 1], [0, 0, 0]], -13.787525625000006],
[[[3, 1, 1], [0, 1, 1]], -41.362576875000016],
[[[3, 1, 1], [1, 0, 0]], -5.051938125000002],
[[[3, 1, 1], [1, 0, 1]], 19.238264802344126],
[[[3, 1, 1], [1, 1, 0]], 19.238264802344126],
[[[3, 1, 1], [1, 1, 1]], -15.15581437500001],
[[[3, 1, 1], [2, 0, 0]], -1.6530656250000009],
[[[3, 1, 1], [2, 1, 1]], -4.959196875000003]]
]
def setUp(self):
super().setUp()
self.reference_energy = 2539.259482550559
basis = [2, 2, 2, 2] # 4 modes and 2 modals per mode
self.bos_op = BosonicOperator(self.CO2_B3LYP_ccpVDZ_4MODES_2MODALS,
basis)
def test_mapping(self):
""" mapping test """
qubit_op = self.bos_op.mapping('direct', threshold=1e-5)
algo = NumPyEigensolver(qubit_op, k=100)
result = algo.run()
vecs = result['eigenstates']
energies = result['eigenvalues']
gs_energy = self.bos_op.ground_state_energy(vecs, energies)
self.assertAlmostEqual(gs_energy, self.reference_energy, places=4)