def test_orbital_reduction(self):
""" orbital reduction test --- Remove virtual orbital just
for test purposes (not sensible!)
"""
fermionic_transformation = FermionicTransformation(
transformation=TransformationType.FULL,
qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False,
freeze_core=False,
orbital_reduction=[-1])
# get dummy aux operator
qmolecule = self.driver.run()
fer_op = FermionicOperator(h1=qmolecule.one_body_integrals,
h2=qmolecule.two_body_integrals)
dummy = fer_op.total_particle_number()
expected = (I ^ I) - 0.5 * (I ^ Z) - 0.5 * (Z ^ I)
qubit_op, aux_ops = fermionic_transformation.transform(
self.driver, [dummy])
self._validate_vars(fermionic_transformation)
self._validate_info(fermionic_transformation, num_orbitals=2)
self._validate_input_object(qubit_op, num_qubits=2, num_paulis=4)
# the first six aux_ops are added automatically, ours is the 7th one
self.assertEqual(aux_ops[6], expected)
### ---- construct qubit Hamiltonian ----
h1 = molecule.one_body_integrals
h2 = molecule.two_body_integrals
ferOp = FermionicOperator(h1=h1, h2=h2)
core_energy = 0
# GLOBAL var : qubitOp
qubitOp = ferOp.mapping(map_type=map_type, threshold=thre)
if qubit_reduction and map_type == "parity":
qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles)
qubitOp.chop(10**-10)
qubitOp.simplify()
n_qubits = qubitOp.num_qubits
## prepare conserved quantities
tot_N = ferOp.total_particle_number().mapping(map_type=map_type,
threshold=thre)
tot_Ssq = ferOp.total_angular_momentum().mapping(map_type=map_type,
threshold=thre)
if qubit_reduction and map_type == "parity":
tot_N = Z2Symmetries.two_qubit_reduction(tot_N, num_particles)
tot_Ssq = Z2Symmetries.two_qubit_reduction(tot_Ssq, num_particles)
# ## VQD execution
# In[29]:
def spsa_optimization(obj_fun, initial_theta, max_trials, save_steps, last_avg,
spsa_c, spsa_fargs):
"""Minimizes obj_fun(theta) with a simultaneous perturbation stochastic
approximation algorithm.
