def test_vqe_adapt(self):
""" VQEAdapt test """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
except Exception as ex: # pylint: disable=broad-except
self.skipTest(
"Aer doesn't appear to be installed. Error: '{}'".format(
str(ex)))
return
self.var_form_base = UCCSD(self.num_qubits,
1,
self.num_spin_orbitals,
self.num_particles,
initial_state=self.init_state)
backend = Aer.get_backend('statevector_simulator')
optimizer = L_BFGS_B()
algorithm = VQEAdapt(self.qubit_op,
self.var_form_base,
optimizer,
threshold=0.00001,
delta=0.1)
result = algorithm.run(backend)
self.assertAlmostEqual(result['energy'], -1.85727503, places=2)
self.assertIn('num_iterations', result)
self.assertIn('final_max_grad', result)
self.assertIn('finishing_criterion', result)
def vqe_create_solver(num_particles, num_orbitals, qubit_mapping,
two_qubit_reduction, z2_symmetries,
initial_point = system.opt_amplitudes,
noise = noise):
initial_state = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
if noise:
var_form = EfficientSU2(num_qubits = no_qubits, entanglement="linear")
else:
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500),
include_custom=True, initial_point = initial_point)
vqe.quantum_instance = backend
return vqe
def generate_uccsd(molecule_data):
molecule, qubitOp, map_type, num_particles, num_spin_orbitals = load_qubitop_for_molecule(molecule_data)
nuclear_repulsion_energy = molecule.nuclear_repulsion_energy
print("# of electrons: {}".format(num_particles))
print("# of spin orbitals: {}".format(num_spin_orbitals))
qubit_reduction = False
HF_state = HartreeFock(num_spin_orbitals, num_particles, map_type, qubit_reduction)
uccsd_ansatz = UCCSD(reps=1,
num_orbitals=num_spin_orbitals, num_particles=num_particles,
initial_state=HF_state, qubit_mapping=map_type,
two_qubit_reduction=qubit_reduction)
circ = uccsd_ansatz.construct_circuit([0.4242] *
uccsd_ansatz.num_parameters)
circ.measure_all()
circ_transpiled = processor.transpile(circ)
q_layer = qiskit2tq(circ_transpiled)
for name, param in q_layer.named_parameters():
if not (param % (np.pi / 2)).detach().cpu().numpy().any():
param.requires_grad = False
#randlist = np.random.rand(uccsd_ansatz.num_parameters) # ansatz parameters
#uccsd_ansatz_circuit = uccsd_ansatz.construct_circuit(randlist)
return q_layer
def test_uccsd_hf_excitations(self):
""" uccsd tapering test using all double excitations """
# initial state
init_state = HartreeFock(
num_qubits=self.the_tapered_op.num_qubits,
num_orbitals=self.core._molecule_info['num_orbitals'],
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_particles=self.core._molecule_info['num_particles'],
sq_list=self.the_tapered_op.z2_symmetries.sq_list)
# check singlet excitations
var_form = UCCSD(
num_qubits=self.the_tapered_op.num_qubits,
depth=1,
num_orbitals=self.core._molecule_info['num_orbitals'],
num_particles=self.core._molecule_info['num_particles'],
active_occupied=None,
active_unoccupied=None,
initial_state=init_state,
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_time_slices=1,
z2_symmetries=self.the_tapered_op.z2_symmetries,
shallow_circuit_concat=False,
method_doubles='succ',
excitation_type='d',
skip_commute_test=True)
double_excitations_singlet = var_form._double_excitations
res = TestUCCSDHartreeFock.excitation_lists_comparator(
double_excitations_singlet,
self.reference_singlet_double_excitations)
self.assertEqual(res, True)
# check grouped singlet excitations
var_form = UCCSD(
num_qubits=self.the_tapered_op.num_qubits,
depth=1,
num_orbitals=self.core._molecule_info['num_orbitals'],
num_particles=self.core._molecule_info['num_particles'],
active_occupied=None,
active_unoccupied=None,
initial_state=init_state,
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_time_slices=1,
z2_symmetries=self.the_tapered_op.z2_symmetries,
shallow_circuit_concat=False,
method_doubles='succ_full',
excitation_type='d',
skip_commute_test=True)
double_excitations_singlet_grouped = var_form._double_excitations_grouped
res_groups = TestUCCSDHartreeFock.group_excitation_lists_comparator(
double_excitations_singlet_grouped, self.reference_singlet_groups)
self.assertEqual(res_groups, True)
def test_uccsd_adapt(self):
""" UCCSD test for adaptive features """
self.var_form_base = UCCSD(self.num_spin_orbitals,
self.num_particles, initial_state=self.init_state)
self.var_form_base.manage_hopping_operators()
# assert that the excitation pool exists
self.assertIsNotNone(self.var_form_base.excitation_pool)
# assert that the hopping ops list has been reset to be empty
self.assertEqual(self.var_form_base._hopping_ops, [])
class TestVQEAdaptUCCSD(QiskitChemistryTestCase):
""" Test Adaptive VQE with UCCSD"""
def setUp(self):
super().setUp()
# np.random.seed(50)
self.seed = 50
aqua_globals.random_seed = self.seed
try:
driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.735',
unit=UnitsType.ANGSTROM,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
return
molecule = driver.run()
self.num_particles = molecule.num_alpha + molecule.num_beta
self.num_spin_orbitals = molecule.num_orbitals * 2
fer_op = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals)
map_type = 'PARITY'
qubit_op = fer_op.mapping(map_type)
self.qubit_op = Z2Symmetries.two_qubit_reduction(to_weighted_pauli_operator(qubit_op),
self.num_particles)
self.num_qubits = self.qubit_op.num_qubits
self.init_state = HartreeFock(self.num_spin_orbitals, self.num_particles)
self.var_form_base = None
def test_uccsd_adapt(self):
""" UCCSD test for adaptive features """
self.var_form_base = UCCSD(self.num_spin_orbitals,
self.num_particles, initial_state=self.init_state)
self.var_form_base.manage_hopping_operators()
# assert that the excitation pool exists
self.assertIsNotNone(self.var_form_base.excitation_pool)
# assert that the hopping ops list has been reset to be empty
self.assertEqual(self.var_form_base._hopping_ops, [])
def test_vqe_adapt(self):
""" VQEAdapt test """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
except Exception as ex: # pylint: disable=broad-except
self.skipTest("Aer doesn't appear to be installed. Error: '{}'".format(str(ex)))
return
self.var_form_base = UCCSD(self.num_spin_orbitals,
self.num_particles, initial_state=self.init_state)
backend = Aer.get_backend('statevector_simulator')
optimizer = L_BFGS_B()
algorithm = VQEAdapt(self.qubit_op, self.var_form_base, optimizer,
threshold=0.00001, delta=0.1)
result = algorithm.run(backend)
self.assertAlmostEqual(result.eigenvalue.real, -1.85727503, places=2)
self.assertIsNotNone(result.num_iterations)
self.assertIsNotNone(result.final_max_gradient)
self.assertIsNotNone(result.finishing_criterion)
class TestVQEAdaptUCCSD(QiskitAquaTestCase):
""" Test Adaptive VQE with UCCSD"""
def setUp(self):
super().setUp()
# np.random.seed(50)
self.seed = 50
aqua_globals.random_seed = self.seed
driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.735',
unit=UnitsType.ANGSTROM,
basis='sto3g')
molecule = driver.run()
self.num_particles = molecule.num_alpha + molecule.num_beta
self.num_spin_orbitals = molecule.num_orbitals * 2
fer_op = FermionicOperator(h1=molecule.one_body_integrals,
h2=molecule.two_body_integrals)
map_type = 'PARITY'
qubit_op = fer_op.mapping(map_type)
self.qubit_op = Z2Symmetries.two_qubit_reduction(
to_weighted_pauli_operator(qubit_op), self.num_particles)
self.num_qubits = self.qubit_op.num_qubits
self.init_state = HartreeFock(self.num_qubits, self.num_spin_orbitals,
self.num_particles)
self.var_form_base = None
def test_uccsd_adapt(self):
""" UCCSD test for adaptive features """
self.var_form_base = UCCSD(self.num_qubits,
1,
self.num_spin_orbitals,
self.num_particles,
initial_state=self.init_state)
self.var_form_base.manage_hopping_operators()
# assert that the excitation pool exists
self.assertIsNotNone(self.var_form_base.excitation_pool)
# assert that the hopping ops list has been reset to be empty
self.assertEqual(self.var_form_base._hopping_ops, [])
def test_vqe_adapt(self):
""" VQEAdapt test """
self.var_form_base = UCCSD(self.num_qubits,
1,
self.num_spin_orbitals,
self.num_particles,
initial_state=self.init_state)
backend = Aer.get_backend('statevector_simulator')
optimizer = L_BFGS_B()
algorithm = VQEAdapt(self.qubit_op,
self.var_form_base,
optimizer,
threshold=0.00001,
delta=0.1)
result = algorithm.run(backend)
self.assertAlmostEqual(result['energy'], -1.85727503, places=2)
self.assertIn('num_iterations', result)
self.assertIn('final_max_grad', result)
self.assertIn('finishing_criterion', result)
def test_tapered_op(self):
""" tapered op test """
optimizer = SLSQP(maxiter=1000)
init_state = HartreeFock(
num_orbitals=self.fermionic_transformation.molecule_info['num_orbitals'],
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation._two_qubit_reduction,
num_particles=self.fermionic_transformation.molecule_info['num_particles'],
sq_list=self.z2_symmetries.sq_list)
var_form = UCCSD(
num_orbitals=self.fermionic_transformation.molecule_info['num_orbitals'],
num_particles=self.fermionic_transformation.molecule_info['num_particles'],
active_occupied=None,
active_unoccupied=None,
initial_state=init_state,
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation._two_qubit_reduction,
num_time_slices=1,
z2_symmetries=self.z2_symmetries)
solver = VQE(var_form=var_form, optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend('statevector_simulator')))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0], self.reference_energy, places=6)
def test_uccsd_hf_qpUCCD(self):
""" paired uccd test """
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(self.qubit_op.num_qubits,
self.core.molecule_info['num_orbitals'],
self.core.molecule_info['num_particles'],
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction)
var_form = UCCSD(num_qubits=self.qubit_op.num_qubits, depth=1,
num_orbitals=self.core._molecule_info['num_orbitals'],
num_particles=self.core._molecule_info['num_particles'],
active_occupied=None, active_unoccupied=None,
initial_state=initial_state,
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_time_slices=1,
shallow_circuit_concat=False,
method_doubles='pucc',
excitation_type='d'
)
algo = VQE(self.qubit_op, var_form, optimizer)
result = algo.run(QuantumInstance(BasicAer.get_backend('statevector_simulator')))
_, result = self.core.process_algorithm_result(result)
self.assertAlmostEqual(result['energy'], self.reference_energy_pUCCD, places=6)
def test_tapered_op(self):
""" tapered op test """
tapered_ops = self.z2_symmetries.taper(self.qubit_op)
smallest_idx = 0 # Prior knowledge of which tapered_op has ground state
the_tapered_op = tapered_ops[smallest_idx]
optimizer = SLSQP(maxiter=1000)
init_state = HartreeFock(num_qubits=the_tapered_op.num_qubits,
num_orbitals=self.core._molecule_info['num_orbitals'],
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_particles=self.core._molecule_info['num_particles'],
sq_list=the_tapered_op.z2_symmetries.sq_list)
var_form = UCCSD(num_qubits=the_tapered_op.num_qubits, depth=1,
num_orbitals=self.core._molecule_info['num_orbitals'],
num_particles=self.core._molecule_info['num_particles'],
active_occupied=None, active_unoccupied=None,
initial_state=init_state,
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_time_slices=1,
z2_symmetries=the_tapered_op.z2_symmetries)
algo = VQE(the_tapered_op, var_form, optimizer)
backend = BasicAer.get_backend('statevector_simulator')
quantum_instance = QuantumInstance(backend=backend)
algo_result = algo.run(quantum_instance)
_, result = self.core.process_algorithm_result(algo_result)
self.assertAlmostEqual(result['energy'], self.reference_energy, places=6)
def test_uccsd_hf(self):
""" uccsd hf test """
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
core = Hamiltonian(qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True)
qubit_op, _ = core.run(qmolecule)
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'],
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
var_form = UCCSD(num_orbitals=core.molecule_info['num_orbitals'],
num_particles=core.molecule_info['num_particles'],
initial_state=initial_state,
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
algo = VQE(qubit_op, var_form, optimizer)
result = algo.run(
QuantumInstance(BasicAer.get_backend('statevector_simulator')))
result = core.process_algorithm_result(result)
self.assertAlmostEqual(result.energy, self.reference_energy, places=6)
def test_h2_two_qubits_statevector(self):
"""Test H2 with parity mapping and statevector backend."""
two_qubit_reduction = True
qubit_mapping = 'parity'
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=two_qubit_reduction,
freeze_core=False,
orbital_reduction=[])
qubit_op, _ = core.run(self.molecule)
num_orbitals = core.molecule_info['num_orbitals']
num_particles = core.molecule_info['num_particles']
initial_state = HartreeFock(qubit_op.num_qubits, num_orbitals=num_orbitals,
num_particles=num_particles, qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction)
var_form = UCCSD(num_qubits=qubit_op.num_qubits, depth=1, num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping, two_qubit_reduction=two_qubit_reduction)
optimizer = COBYLA(maxiter=1000, tol=1e-8)
eom_vqe = QEomVQE(qubit_op, var_form, optimizer, num_orbitals=num_orbitals,
num_particles=num_particles, qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction)
backend = BasicAer.get_backend('statevector_simulator')
quantum_instance = QuantumInstance(backend)
result = eom_vqe.run(quantum_instance)
np.testing.assert_array_almost_equal(self.reference, result['energies'], decimal=4)
def test_uccsd_hf_qpUCCD(self):
""" paired uccd test """
optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
self.fermionic_transformation.molecule_info['num_orbitals'],
self.fermionic_transformation.molecule_info['num_particles'],
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation._two_qubit_reduction)
var_form = UCCSD(
num_orbitals=self.fermionic_transformation.molecule_info['num_orbitals'],
num_particles=self.fermionic_transformation.molecule_info['num_particles'],
active_occupied=None, active_unoccupied=None,
initial_state=initial_state,
qubit_mapping=self.fermionic_transformation._qubit_mapping,
two_qubit_reduction=self.fermionic_transformation._two_qubit_reduction,
num_time_slices=1,
shallow_circuit_concat=False,
method_doubles='pucc',
excitation_type='d'
)
solver = VQE(var_form=var_form, optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend('statevector_simulator')))
gsc = GroundStateEigensolver(self.fermionic_transformation, solver)
result = gsc.solve(self.driver)
self.assertAlmostEqual(result.total_energies[0], self.reference_energy_pUCCD, places=6)
def setUp(self):
super().setUp()
self.reference_energy = -1.1373060356951838
self.seed = 700
aqua_globals.random_seed = self.seed
self.driver = HDF5Driver(
self.get_resource_path('test_driver_hdf5.hdf5'))
fermionic_transformation = FermionicTransformation(
qubit_mapping=QubitMappingType.PARITY, two_qubit_reduction=False)
self.qubit_op, _ = fermionic_transformation.transform(self.driver)
self.fermionic_transformation = fermionic_transformation
self.optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
fermionic_transformation.molecule_info['num_orbitals'],
fermionic_transformation.molecule_info['num_particles'],
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction)
self.var_form = UCCSD(
num_orbitals=fermionic_transformation.
molecule_info['num_orbitals'],
num_particles=fermionic_transformation.
molecule_info['num_particles'],
initial_state=initial_state,
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction)
def test_vqe_auto_symmetry_freeze_core(self):
""" Auto symmetry reduction, with freeze core using VQE """
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False,
freeze_core=True,
orbital_reduction=None,
z2symmetry_reduction='auto')
qubit_op, aux_ops = core.run(self.qmolecule)
self.assertEqual(qubit_op.num_qubits, 6)
num_orbitals = core.molecule_info[core.INFO_NUM_ORBITALS]
num_particles = core.molecule_info[core.INFO_NUM_PARTICLES]
qubit_mapping = 'jordan_wigner'
two_qubit_reduction = core.molecule_info[core.INFO_TWO_QUBIT_REDUCTION]
z2_symmetries = core.molecule_info[core.INFO_Z2SYMMETRIES]
initial_state = HartreeFock(num_orbitals, num_particles,
qubit_mapping, two_qubit_reduction, z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(qubit_op, var_form=var_form, optimizer=SLSQP(maxiter=500), aux_operators=aux_ops)
vqe.quantum_instance = BasicAer.get_backend('statevector_simulator')
result = core.process_algorithm_result(vqe.compute_minimum_eigenvalue())
self._validate_result(result)
self.assertEqual(core.molecule_info[core.INFO_Z2SYMMETRIES].tapering_values, [-1, 1, 1, -1])
def test_uccsd_hf_qUCCSD(self):
""" uccsd tapering test using all double excitations """
# optimizer
optimizer = SLSQP(maxiter=100)
# initial state
init_state = HartreeFock(num_qubits=self.the_tapered_op.num_qubits,
num_orbitals=self.core._molecule_info['num_orbitals'],
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_particles=self.core._molecule_info['num_particles'],
sq_list=self.the_tapered_op.z2_symmetries.sq_list)
var_form = UCCSD(num_qubits=self.the_tapered_op.num_qubits, depth=1,
num_orbitals=self.core._molecule_info['num_orbitals'],
num_particles=self.core._molecule_info['num_particles'],
active_occupied=None, active_unoccupied=None,
initial_state=init_state,
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_time_slices=1,
z2_symmetries=self.the_tapered_op.z2_symmetries,
shallow_circuit_concat=False,
method_doubles='ucc',
excitation_type='sd',
skip_commute_test=True)
algo = VQE(self.the_tapered_op, var_form, optimizer)
result = algo.run(QuantumInstance(BasicAer.get_backend('statevector_simulator')))
_, result = self.core.process_algorithm_result(result)
self.assertAlmostEqual(result['energy'], self.reference_energy_UCCSD, places=6)
def _compute_mp2(qmolecule, threshold):
terms = {}
mp2_delta = 0
num_orbitals = qmolecule.num_orbitals
ints = qmolecule.mo_eri_ints
o_e = qmolecule.orbital_energies
# Orbital indexes given by this method are numbered according to the blocked spin ordering
_, doubles = UCCSD.compute_excitation_lists([qmolecule.num_alpha, qmolecule.num_beta],
num_orbitals * 2, same_spin_doubles=True)
# doubles is list of [from, to, from, to] in spin orbital indexing where alpha runs
# from 0 to num_orbitals-1, and beta from num_orbitals to num_orbitals*2-1
for n, _ in enumerate(doubles):
idxs = doubles[n]
i = idxs[0] % num_orbitals # Since spins are same drop to MO indexing
j = idxs[2] % num_orbitals
a_i = idxs[1] % num_orbitals
b = idxs[3] % num_orbitals
tiajb = ints[i, a_i, j, b]
tibja = ints[i, b, j, a_i]
num = (2 * tiajb - tibja)
denom = o_e[b] + o_e[a_i] - o_e[i] - o_e[j]
coeff = -num / denom
coeff = coeff if abs(coeff) > threshold else 0
e_delta = coeff * tiajb
e_delta = e_delta if abs(e_delta) > threshold else 0
terms[_list_to_str(idxs)] = (coeff, e_delta)
mp2_delta += e_delta
return terms, mp2_delta
def setUp(self):
super().setUp()
self.reference_energy = -1.1373060356951838
self.seed = 700
aqua_globals.random_seed = self.seed
driver = HDF5Driver(self.get_resource_path('test_driver_hdf5.hdf5'))
qmolecule = driver.run()
core = Hamiltonian(qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True)
self.qubit_op, _ = core.run(qmolecule)
self.core = core
self.optimizer = SLSQP(maxiter=100)
initial_state = HartreeFock(
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'],
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
self.var_form = UCCSD(
num_orbitals=core.molecule_info['num_orbitals'],
num_particles=core.molecule_info['num_particles'],
initial_state=initial_state,
qubit_mapping=core._qubit_mapping,
two_qubit_reduction=core._two_qubit_reduction)
def build_hopping_operators(self, excitations: Union[str, List[List[int]]] = 'sd'
) -> Tuple[Dict[str, WeightedPauliOperator],
Dict[str, List[bool]],
Dict[str, List[Any]]]:
"""Builds the product of raising and lowering operators (basic excitation operators)
Args:
excitations: The excitations to be included in the eom pseudo-eigenvalue problem.
If a string ('s', 'd' or 'sd') then all excitations of the given type will be used.
Otherwise a list of custom excitations can directly be provided.
Returns:
A tuple containing the hopping operators, the types of commutativities and the
excitation indices.
"""
num_alpha, num_beta = self._molecule_info['num_particles']
num_orbitals = self._molecule_info['num_orbitals']
if isinstance(excitations, str):
se_list, de_list = UCCSD.compute_excitation_lists([num_alpha, num_beta], num_orbitals,
excitation_type=excitations)
excitations_list = se_list+de_list
else:
excitations_list = excitations
size = len(excitations_list)
# # get all to-be-processed index
# mus, nus = np.triu_indices(size)
# build all hopping operators
hopping_operators: Dict[str, WeightedPauliOperator] = {}
type_of_commutativities: Dict[str, List[bool]] = {}
excitation_indices = {}
to_be_executed_list = []
for idx in range(size):
to_be_executed_list += [excitations_list[idx], list(reversed(excitations_list[idx]))]
hopping_operators['E_{}'.format(idx)] = None
hopping_operators['Edag_{}'.format(idx)] = None
type_of_commutativities['E_{}'.format(idx)] = None
type_of_commutativities['Edag_{}'.format(idx)] = None
excitation_indices['E_{}'.format(idx)] = excitations_list[idx]
excitation_indices['Edag_{}'.format(idx)] = list(reversed(excitations_list[idx]))
result = parallel_map(self._build_single_hopping_operator,
to_be_executed_list,
task_args=(num_alpha + num_beta,
num_orbitals,
self._qubit_mapping,
self._two_qubit_reduction,
self._molecule_info['z2_symmetries']),
num_processes=aqua_globals.num_processes)
for key, res in zip(hopping_operators.keys(), result):
hopping_operators[key] = res[0]
type_of_commutativities[key] = res[1]
return hopping_operators, type_of_commutativities, excitation_indices
def test_uccsd_hf_qUCCSD(self):
""" uccsd tapering test using all double excitations """
fermionic_transformation = FermionicTransformation(
transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True,
freeze_core=True,
orbital_reduction=[],
z2symmetry_reduction='auto')
qubit_op, _ = fermionic_transformation.transform(self.driver)
# optimizer
optimizer = SLSQP(maxiter=100)
# initial state
init_state = HartreeFock(
num_orbitals=fermionic_transformation.
molecule_info['num_orbitals'],
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction,
num_particles=fermionic_transformation.
molecule_info['num_particles'],
sq_list=fermionic_transformation.molecule_info['z2_symmetries'].
sq_list)
var_form = UCCSD(
num_orbitals=fermionic_transformation.
molecule_info['num_orbitals'],
num_particles=fermionic_transformation.
molecule_info['num_particles'],
active_occupied=None,
active_unoccupied=None,
initial_state=init_state,
qubit_mapping=fermionic_transformation._qubit_mapping,
two_qubit_reduction=fermionic_transformation._two_qubit_reduction,
num_time_slices=1,
z2_symmetries=fermionic_transformation.
molecule_info['z2_symmetries'],
shallow_circuit_concat=False,
method_doubles='ucc',
excitation_type='sd',
skip_commute_test=True)
solver = VQE(
var_form=var_form,
optimizer=optimizer,
quantum_instance=QuantumInstance(
backend=BasicAer.get_backend('statevector_simulator')))
raw_result = solver.compute_minimum_eigenvalue(qubit_op, None)
result = fermionic_transformation.interpret(raw_result)
self.assertAlmostEqual(result.energy,
self.reference_energy_UCCSD,
places=6)
def test_vqe_adapt(self):
""" VQEAdapt test """
self.var_form_base = UCCSD(self.num_qubits,
1,
self.num_spin_orbitals,
self.num_particles,
initial_state=self.init_state)
backend = Aer.get_backend('statevector_simulator')
optimizer = L_BFGS_B()
algorithm = VQEAdapt(self.qubit_op,
self.var_form_base,
optimizer,
threshold=0.00001,
delta=0.1)
result = algorithm.run(backend)
self.assertAlmostEqual(result['energy'], -1.85727503, places=2)
self.assertIn('num_iterations', result)
self.assertIn('final_max_grad', result)
self.assertIn('finishing_criterion', result)
def __init__(self, operator, num_orbitals, num_particles,
qubit_mapping=None, two_qubit_reduction=False,
active_occupied=None, active_unoccupied=None,
is_eom_matrix_symmetric=True, se_list=None, de_list=None,
z2_symmetries=None, untapered_op=None):
"""Constructor.
Args:
operator (WeightedPauliOperator): qubit operator
num_orbitals (int): total number of spin orbitals
num_particles (Union(list, int)): number of particles, if it is a list,
the first number
is alpha and the second number if beta.
qubit_mapping (str): qubit mapping type
two_qubit_reduction (bool): two qubit reduction is applied or not
active_occupied (list): list of occupied orbitals to include, indices are
0 to n where n is num particles // 2
active_unoccupied (list): list of unoccupied orbitals to include, indices are
0 to m where m is (num_orbitals - num particles) // 2
is_eom_matrix_symmetric (bool): is EoM matrix symmetric
se_list (list[list]): single excitation list, overwrite the setting in active space
de_list (list[list]): double excitation list, overwrite the setting in active space
z2_symmetries (Z2Symmetries): represent the Z2 symmetries
untapered_op (WeightedPauliOperator): if the operator is tapered, we need
untapered operator
to build element of EoM matrix
"""
self._operator = operator
self._num_orbitals = num_orbitals
self._num_particles = num_particles
self._qubit_mapping = qubit_mapping
self._two_qubit_reduction = two_qubit_reduction
self._active_occupied = active_occupied
self._active_unoccupied = active_unoccupied
se_list_default, de_list_default = UCCSD.compute_excitation_lists(
self._num_particles, self._num_orbitals, self._active_occupied, self._active_unoccupied)
if se_list is None:
self._se_list = se_list_default
else:
self._se_list = se_list
logger.info("Use user-specified single excitation list: %s", self._se_list)
if de_list is None:
self._de_list = de_list_default
else:
self._de_list = de_list
logger.info("Use user-specified double excitation list: %s", self._de_list)
self._z2_symmetries = z2_symmetries if z2_symmetries is not None \
else Z2Symmetries([], [], [])
self._untapered_op = untapered_op if untapered_op is not None else operator
self._is_eom_matrix_symmetric = is_eom_matrix_symmetric
def test_vqe_adapt(self):
""" VQEAdapt test """
try:
# pylint: disable=import-outside-toplevel
from qiskit import Aer
backend = Aer.get_backend('statevector_simulator')
except ImportError as ex: # pylint: disable=broad-except
self.skipTest(
"Aer doesn't appear to be installed. Error: '{}'".format(
str(ex)))
return
self.var_form_base = UCCSD(self.num_spin_orbitals,
self.num_particles,
initial_state=self.init_state)
optimizer = L_BFGS_B()
warnings.filterwarnings('ignore', category=DeprecationWarning)
algorithm = VQEAdapt(self.qubit_op,
self.var_form_base,
optimizer,
threshold=0.00001,
delta=0.1,
max_iterations=1)
warnings.filterwarnings('always', category=DeprecationWarning)
result = algorithm.run(backend)
self.assertEqual(result.num_iterations, 1)
self.assertEqual(result.finishing_criterion,
'Maximum number of iterations reached')
warnings.filterwarnings('ignore', category=DeprecationWarning)
algorithm = VQEAdapt(self.qubit_op,
self.var_form_base,
optimizer,
threshold=0.00001,
delta=0.1)
warnings.filterwarnings('always', category=DeprecationWarning)
result = algorithm.run(backend)
self.assertAlmostEqual(result.eigenvalue.real, -1.85727503, places=2)
self.assertEqual(result.num_iterations, 2)
self.assertAlmostEqual(result.final_max_gradient, 0.0, places=5)
self.assertEqual(result.finishing_criterion, 'Threshold converged')
def cb_create_solver(num_particles, num_orbitals,
qubit_mapping, two_qubit_reduction, z2_symmetries):
initial_state = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500))
vqe.quantum_instance = BasicAer.get_backend('statevector_simulator')
return vqe
def _build(self):
# wipe current state
self._data = []
self.qregs = []
self._qubits = []
self._parameter_table = ParameterTable()
print(self.parameters)
# get UCCSD circuit
uccsd = UCCSDVarForm(self._num_orbitals, self._num_particles,
self.reps)
params = ParameterVector('th', uccsd.num_parameters)
circuit = uccsd.construct_circuit(params)
# transpile to a basis gate set we can handle in the gradient calculation
transpiled = transpile(circuit, basis_gates=['sx', 'rz', 'cx'])
# add to self and store the parametervector for assigning
self._params = params
qreg = QuantumRegister(uccsd.num_qubits)
self.add_register(qreg)
self.compose(transpiled, inplace=True)
def calculate_ground_energy(target_molecule):
qubitOp, num_particles, num_spin_orbitals, shift = get_qubit_op(
target_molecule)
initial_state = HartreeFock(num_spin_orbitals,
num_particles,
qubit_mapping='parity')
var_form = UCCSD(num_orbitals=num_spin_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping='parity')
vqe = VQE(qubitOp, var_form, optimizer)
vqe_result = np.real(vqe.run(backend)['eigenvalue'] + shift)
return vqe_result
def test_h2_one_qubit_statevector(self):
"""Test H2 with tapering and statevector backend."""
two_qubit_reduction = True
qubit_mapping = 'parity'
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=two_qubit_reduction,
freeze_core=False,
orbital_reduction=[])
qubit_op, _ = core.run(self.molecule)
num_orbitals = core.molecule_info['num_orbitals']
num_particles = core.molecule_info['num_particles']
# tapering
z2_symmetries = Z2Symmetries.find_Z2_symmetries(qubit_op)
# know the sector
tapered_op = z2_symmetries.taper(qubit_op)[1]
initial_state = HartreeFock(tapered_op.num_qubits,
num_orbitals=num_orbitals,
num_particles=num_particles,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
sq_list=tapered_op.z2_symmetries.sq_list)
var_form = UCCSD(num_qubits=tapered_op.num_qubits,
depth=1,
num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=tapered_op.z2_symmetries)
optimizer = SPSA(max_trials=50)
eom_vqe = QEomVQE(tapered_op,
var_form,
optimizer,
num_orbitals=num_orbitals,
num_particles=num_particles,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=tapered_op.z2_symmetries,
untapered_op=qubit_op)
backend = BasicAer.get_backend('statevector_simulator')
quantum_instance = QuantumInstance(backend)
result = eom_vqe.run(quantum_instance)
np.testing.assert_array_almost_equal(self.reference,
result['energies'],
decimal=5)
def cb_default_solver(num_particles, num_orbitals,
qubit_mapping, two_qubit_reduction, z2_symmetries):
""" Default solver """
initial_state = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form)
vqe.quantum_instance = quantum_instance
return vqe
def print_UCCSD_parameters(molecule, core, var_form, algo_result, z2syms,
sqlist, deleted_orbitals, outfile):
sd, dd = UCCSD.compute_excitation_lists(
[var_form._num_alpha, var_form._num_beta],
var_form._num_orbitals,
None,
None,
same_spin_doubles=var_form.same_spin_doubles,
method_singles=var_form._method_singles,
method_doubles=var_form._method_doubles,
excitation_type=var_form._excitation_type)
kept_orbitals = [
x for x in range(molecule.num_orbitals) if x not in deleted_orbitals
]
ed = sd + dd
results = parallel_map(UCCSD._build_hopping_operator,
ed,
task_args=(var_form._num_orbitals, [
var_form._num_alpha, var_form._num_beta
], core._qubit_mapping, core._two_qubit_reduction,
z2syms),
num_processes=aqua_globals.num_processes)
def convert_index(idx):
idx_converted = []
for i in idx:
if (i < len(kept_orbitals)):
idx_converted.append(str(kept_orbitals[i]) + 'u')
else:
idx_converted.append(
str(kept_orbitals[i - len(kept_orbitals)]) + 'd')
return idx_converted
t = PrettyTable(['excitation', 'amplitude'])
lst = []
im = 0
for m, (op, index) in enumerate(results):
if op is not None and not op.is_empty():
lst.append(
[convert_index(index), algo_result['optimal_point'][im]])
im += 1
for i in range(len(lst)):
for j in range(i + 1, len(lst)):
if (np.abs(lst[j][1]) > np.abs(lst[i][1])):
lst[i], lst[j] = lst[j], lst[i]
t.add_row([str(lst[i][0])] + [str(lst[i][1])])
outfile.write(str(t))
outfile.write("\n")
def init_var_form(self):
if self.ansatz.upper() == 'UCCSD':
# UCCSD Ansatz
self.var_form = UCCSD(
num_orbitals=self.core._molecule_info['num_orbitals'],
num_particles=self.core._molecule_info['num_particles'],
initial_state=self.init_state,
qubit_mapping=self.core._qubit_mapping,
two_qubit_reduction=self.core._two_qubit_reduction,
num_time_slices=self.num_time_slices,
excitation_type=self.excitation_type,
shallow_circuit_concat=self.shallow_circuit_concat)
else:
if self.var_form is None:
raise ValueError('No variational form specified!')
