def test_ee_direct(self):
algo = ExactEigensolver(self.algo_input.qubit_op,
k=1,
aux_operators=[])
result = algo.run()
self.assertAlmostEqual(result['energy'], -1.85727503)
np.testing.assert_array_almost_equal(result['energies'], [-1.85727503])
np.testing.assert_array_almost_equal(result['eigvals'],
[-1.85727503 + 0j])
def test_ee_direct_k4(self):
algo = ExactEigensolver(self.algo_input.qubit_op,
k=4,
aux_operators=[])
result = algo.run()
self.assertAlmostEqual(result['energy'], -1.85727503)
self.assertEqual(len(result['eigvals']), 4)
self.assertEqual(len(result['eigvecs']), 4)
np.testing.assert_array_almost_equal(
result['energies'],
[-1.85727503, -1.24458455, -0.88272215, -0.22491125])
def test_iqpe(self, distance):
self.algorithm = 'IQPE'
self.log.debug('Testing End-to-End with IQPE on H2 with '
'inter-atomic distance {}.'.format(distance))
try:
driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 {}'.format(distance),
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
self.molecule = driver.run()
qubit_mapping = 'parity'
fer_op = FermionicOperator(h1=self.molecule.one_body_integrals, h2=self.molecule.two_body_integrals)
self.qubit_op = fer_op.mapping(map_type=qubit_mapping, threshold=1e-10).two_qubit_reduced_operator(2)
exact_eigensolver = ExactEigensolver(self.qubit_op, 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.qubit_op.num_qubits + (2 if two_qubit_reduction else 0)
num_time_slices = 50
num_iterations = 12
state_in = HartreeFock(self.qubit_op.num_qubits, num_orbitals,
num_particles, qubit_mapping, two_qubit_reduction)
iqpe = IQPE(self.qubit_op, state_in, num_time_slices, num_iterations,
paulis_grouping='random', expansion_mode='suzuki', expansion_order=2,
shallow_circuit_concat=True)
backend = qiskit.Aer.get_backend('qasm_simulator')
quantum_instance = QuantumInstance(backend, shots=100, pass_manager=PassManager())
result = iqpe.run(quantum_instance)
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=num_iterations + 3,
fractional_part_only=True
)))
np.testing.assert_approx_equal(result['energy'], self.reference_energy, significant=2)
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 QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
self.molecule = driver.run(section)
qubit_mapping = 'parity'
fer_op = FermionicOperator(h1=self.molecule.one_body_integrals,
h2=self.molecule.two_body_integrals)
self.qubit_op = fer_op.mapping(
map_type=qubit_mapping,
threshold=1e-10).two_qubit_reduced_operator(2)
exact_eigensolver = ExactEigensolver(self.qubit_op, 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.qubit_op.num_qubits + \
(2 if two_qubit_reduction else 0)
num_time_slices = 50
n_ancillae = 9
state_in = HartreeFock(self.qubit_op.num_qubits, num_orbitals,
num_particles, qubit_mapping,
two_qubit_reduction)
iqft = Standard(n_ancillae)
qpe = QPE(self.qubit_op,
state_in,
iqft,
num_time_slices,
n_ancillae,
paulis_grouping='random',
expansion_mode='suzuki',
expansion_order=2,
shallow_circuit_concat=True)
backend = get_aer_backend('qasm_simulator')
quantum_instance = QuantumInstance(backend,
shots=100,
pass_manager=PassManager())
result = qpe.run(quantum_instance)
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 test_qpe(self, qubitOp):
self.algorithm = 'QPE'
self.log.debug('Testing QPE')
self.qubitOp = qubitOp
exact_eigensolver = ExactEigensolver(self.qubitOp, k=1)
results = exact_eigensolver.run()
w = results['eigvals']
v = results['eigvecs']
self.qubitOp.to_matrix()
np.testing.assert_almost_equal(self.qubitOp.matrix @ v[0], w[0] * v[0])
np.testing.assert_almost_equal(
expm(-1.j * sparse.csc_matrix(self.qubitOp.matrix)) @ v[0],
np.exp(-1.j * w[0]) * v[0])
self.ref_eigenval = w[0]
self.ref_eigenvec = v[0]
self.log.debug('The exact eigenvalue is: {}'.format(
self.ref_eigenval))
self.log.debug('The corresponding eigenvector: {}'.format(
self.ref_eigenvec))
num_time_slices = 50
n_ancillae = 9
state_in = Custom(self.qubitOp.num_qubits,
state_vector=self.ref_eigenvec)
iqft = Standard(n_ancillae)
qpe = QPE(self.qubitOp,
state_in,
iqft,
num_time_slices,
n_ancillae,
paulis_grouping='random',
expansion_mode='suzuki',
expansion_order=2)
backend = Aer.get_backend('qasm_simulator')
quantum_instance = QuantumInstance(backend,
shots=100,
pass_manager=PassManager())
# run qpe
result = qpe.run(quantum_instance)
# self.log.debug('transformed operator paulis:\n{}'.format(self.qubitOp.print_operators('paulis')))
# report result
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 eigenvalue from QPE: {}'.format(
result['energy']))
self.log.debug('reference eigenvalue: {}'.format(
self.ref_eigenval))
self.log.debug('ref eigenvalue (transformed): {}'.format(
(self.ref_eigenval + result['translation']) * result['stretch']))
self.log.debug('reference binary str label: {}'.format(
decimal_to_binary(
(self.ref_eigenval.real + result['translation']) *
result['stretch'],
max_num_digits=n_ancillae + 3,
fractional_part_only=True)))
np.testing.assert_approx_equal(self.ref_eigenval.real,
result['energy'],
significant=2)