set up to collect vqe data

from qiskit.aqua import aqua_globals

from qiskit import Aer

from qiskit.aqua.operators import X, Z, I

from qiskit.aqua import QuantumInstance, aqua_globals

from qiskit.aqua.algorithms import VQE

from qiskit.aqua.components.optimizers import SLSQP

from qiskit.chemistry.core import QubitMappingType

from qiskit.chemistry.components.initial_states import HartreeFock

from qiskit.chemistry.components.variational_forms import UCCSD

from qiskit.chemistry.drivers import PySCFDriver, UnitsType

from qiskit.chemistry.applications import MolecularGroundStateEnergy

basis_string = 'sto-3g'

# Molecular to test

molecule_string = 'H 0. 0.558243000 0.; H 0.483452000 -0.279121000 0.; H -0.483452000 -0.279121000 0.'

charge = 1

driver = PySCFDriver(atom=molecule_string, charge=charge, unit=UnitsType.ANGSTROM, basis=basis_string)

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)

    # Print circuit at each iteration.

    def iter_cb_func(eval_count, parameters, mean, std):

      print("Run ", eval_count, ": E = ", mean)

      iter_circ = var_form.construct_circuit(parameters).decompose()

      #print(iter_circ.qasm())

      op_count = iter_circ.count_ops()

      for op_name in op_count:

        print(op_name, ":", op_count[op_name])

    vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500), include_custom=True, callback=iter_cb_func)

    vqe.quantum_instance = Aer.get_backend('qasm_simulator')

    return vqe

mgse = MolecularGroundStateEnergy(driver, qubit_mapping=QubitMappingType.JORDAN_WIGNER,

                                  two_qubit_reduction=False, freeze_core=False,

                                  z2symmetry_reduction=None)

result = mgse.compute_energy(cb_create_solver)

import pprint

pp = pprint.PrettyPrinter(indent=4)

pp.pprint(result)

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