def test_bksf_mapping(self):
"""Test bksf mapping
The spectrum of bksf mapping should be half of jordan wigner mapping.
"""
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom', 'H .0 .0 0.7414; H .0 .0 .0'), ('unit', 'Angstrom'),
('charge', 0), ('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
driver = cfg_mgr.get_driver_instance('PYSCF')
molecule = driver.run(section)
fer_op = FermionicOperator(h1=molecule._one_body_integrals,
h2=molecule._two_body_integrals)
jw_op = fer_op.mapping('jordan_wigner')
bksf_op = fer_op.mapping('bravyi_kitaev_sf')
jw_op.to_matrix()
bksf_op.to_matrix()
jw_eigs = np.linalg.eigvals(jw_op.matrix.toarray())
bksf_eigs = np.linalg.eigvals(bksf_op.matrix.toarray())
jw_eigs = np.sort(np.around(jw_eigs.real, 6))
bksf_eigs = np.sort(np.around(bksf_eigs.real, 6))
overlapped_spectrum = np.sum(np.isin(jw_eigs, bksf_eigs))
self.assertEqual(overlapped_spectrum, jw_eigs.size // 2)
def setUp(self):
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom', 'Li .0 .0 .0; H .0 .0 1.595'), ('unit', 'Angstrom'),
('charge', 0), ('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
driver = cfg_mgr.get_driver_instance('PYSCF')
molecule = driver.run(section)
self.fer_op = FermionicOperator(h1=molecule._one_body_integrals,
h2=molecule._two_body_integrals)
def test_freezing_core(self):
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom', 'H .0 .0 -1.160518; Li .0 .0 0.386839'),
('unit', 'Angstrom'), ('charge', 0),
('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
driver = cfg_mgr.get_driver_instance('PYSCF')
molecule = driver.run(section)
fer_op = FermionicOperator(h1=molecule._one_body_integrals,
h2=molecule._two_body_integrals)
fer_op, energy_shift = fer_op.fermion_mode_freezing([0, 6])
gt = -7.8187092970493755
diff = abs(energy_shift - gt)
self.assertLess(diff, 1e-6)
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom', 'H .0 .0 .0; Na .0 .0 1.888'), ('unit', 'Angstrom'),
('charge', 0), ('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
driver = cfg_mgr.get_driver_instance('PYSCF')
molecule = driver.run(section)
fer_op = FermionicOperator(h1=molecule._one_body_integrals,
h2=molecule._two_body_integrals)
fer_op, energy_shift = fer_op.fermion_mode_freezing([0, 1, 2, 3, 4, 10, 11, 12, 13, 14])
gt = -162.58414559586748
diff = abs(energy_shift - gt)
self.assertLess(diff, 1e-6)
def test_qpe(self, distance):
self.algorithm = 'QPE'
self.log.debug(
'Testing End-to-End with QPE on H2 with inter-atomic distance {}.'.
format(distance))
cfg_mgr = ConfigurationManager()
pyscf_cfg = OrderedDict([('atom',
'H .0 .0 .0; H .0 .0 {}'.format(distance)),
('unit', 'Angstrom'), ('charge', 0),
('spin', 0), ('basis', 'sto3g')])
section = {}
section['properties'] = pyscf_cfg
try:
driver = cfg_mgr.get_driver_instance('PYSCF')
except ModuleNotFoundError:
self.skipTest('PYSCF driver does not appear to be installed')
self.molecule = driver.run(section)
ferOp = FermionicOperator(h1=self.molecule._one_body_integrals,
h2=self.molecule._two_body_integrals)
self.qubitOp = ferOp.mapping(
map_type='PARITY', threshold=1e-10).two_qubit_reduced_operator(2)
exact_eigensolver = get_algorithm_instance('ExactEigensolver')
exact_eigensolver.init_args(self.qubitOp, k=1)
results = exact_eigensolver.run()
self.reference_energy = results['energy']
self.log.debug('The exact ground state energy is: {}'.format(
results['energy']))
num_particles = self.molecule._num_alpha + self.molecule._num_beta
two_qubit_reduction = True
num_orbitals = self.qubitOp.num_qubits + (2 if two_qubit_reduction else
0)
qubit_mapping = 'parity'
num_time_slices = 50
n_ancillae = 9
qpe = get_algorithm_instance('QPE')
qpe.setup_quantum_backend(backend='local_qasm_simulator',
shots=100,
skip_transpiler=True)
state_in = get_initial_state_instance('HartreeFock')
state_in.init_args(self.qubitOp.num_qubits, num_orbitals,
qubit_mapping, two_qubit_reduction, num_particles)
iqft = get_iqft_instance('STANDARD')
iqft.init_args(n_ancillae)
qpe.init_args(self.qubitOp,
state_in,
iqft,
num_time_slices,
n_ancillae,
paulis_grouping='random',
expansion_mode='suzuki',
expansion_order=2)
result = qpe.run()
self.log.debug('measurement results: {}'.format(
result['measurements']))
self.log.debug('top result str label: {}'.format(
result['top_measurement_label']))
self.log.debug('top result in decimal: {}'.format(
result['top_measurement_decimal']))
self.log.debug('stretch: {}'.format(
result['stretch']))
self.log.debug('translation: {}'.format(
result['translation']))
self.log.debug('final energy from QPE: {}'.format(result['energy']))
self.log.debug('reference energy: {}'.format(
self.reference_energy))
self.log.debug('ref energy (transformed): {}'.format(
(self.reference_energy + result['translation']) *
result['stretch']))
self.log.debug('ref binary str label: {}'.format(
decimal_to_binary((self.reference_energy + result['translation']) *
result['stretch'],
max_num_digits=n_ancillae + 3,
fractional_part_only=True)))
np.testing.assert_approx_equal(result['energy'],
self.reference_energy,
significant=2)
def __obtener_operador_fermionico(h1, h2):
"""Esta función obtiene el operador fermiónico en función de las integrales de la molécula"""
return FermionicOperator(h1=h1, h2=h2)