Commit 2b1811ab authored by Nguyen, Thien Minh's avatar Nguyen, Thien Minh
Browse files

Added timing loops for test molecules 



Signed-off-by: default avatarThien Nguyen <nguyentm@ornl.gov>
parent da5de09b

benchmarks/vqe/qcor/qcor_run.py

+31 −24
Original line number Diff line number Diff line
@@ -2,18 +2,26 @@ from qcor import * 
import math, time

import time



# Create the H20 hamiltonian with Pyscf

molecule_string = 'O 0 0 0; H 0 -2.757 2.587; H 0 2.757  2.587'

H = createOperator('pyscf', {'basis': 'sto-3g', 'geometry': molecule_string})



nQubits = H.nBits()

nElectrons = 10

# Molecules to test

h2o_mole = 'O 0 0 0; H 0 -2.757 2.587; H 0 2.757  2.587'

n2_mol = 'N 0.0, 0.0, 0.56499; N 0.0, 0.0, -0.56499'

hcn_mole = 'C 0.0, 0.0, -0.511747; N 0.0, 0.0, 0.664461; H 0.0, 0.0, -1.580746'

test_cases = { "H20": h2o_mole, "N2": n2_mol, "HCN": hcn_mole }

# Data for validation

nElectrons_data = { "H20": 10, "N2": 14, "HCN": 14 }

nQubits_data = { "H20": 14, "N2": 20, "HCN": 22 }



# print(H.toString())

@qjit

def ansatz(q : qreg, n_electron: int, params : List[float]):

    uccsd(q, q.size(), n_electron, params)



for test_case in test_cases:

    print("Run ", test_case)

    molecule_string = test_cases[test_case]

    H = createOperator('pyscf', {'basis': 'sto-3g', 'geometry': molecule_string})

    nQubits = H.nBits()

    assert nQubits == nQubits_data[test_case]

    nElectrons = nElectrons_data[test_case]

    q = qalloc(nQubits)

    nOccupied = math.ceil(nElectrons / 2.0)

    nVirtual = nQubits / 2 - nOccupied
@@ -25,7 +33,6 @@ print("Number of parameters =", nParameters) 
    params = []

    for i in range(nParameters):

        params.append(1.0)



    start = time.time()

    ansatz.print_kernel(q, nElectrons, params)

    end = time.time()

benchmarks/vqe/qiskit/qiskit_run.py

+44 −34
Original line number Diff line number Diff line
@@ -9,37 +9,47 @@ 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



import time



basis_string = 'sto-3g'

# Molecules to test

h2o_mole = 'O 0 0 0; H 0 -2.757 2.587; H 0 2.757  2.587'

n2_mol = '0.0, 0.0, 0.56499; N 0.0, 0.0, -0.56499'

n2_mol = 'N 0.0, 0.0, 0.56499; N 0.0, 0.0, -0.56499'

hcn_mole = 'C 0.0, 0.0, -0.511747; N 0.0, 0.0, 0.664461; H 0.0, 0.0, -1.580746'

driver = PySCFDriver(atom=h2o_mole, basis = 'sto-3g')

test_cases = { "H20": h2o_mole, "N2": n2_mol, "HCN": hcn_mole }



for test_case in test_cases:

  print("Run ", test_case)

  mole_str = test_cases[test_case]

  driver = PySCFDriver(atom=mole_str, basis = 'sto-3g')

  def cb_create_solver(num_particles, num_orbitals,

                          qubit_mapping, two_qubit_reduction, z2_symmetries):

      print('num_particles =', num_particles, "; num_orbitals =", num_orbitals)

      initial_state = HartreeFock(num_orbitals, num_particles, qubit_mapping,

                                  two_qubit_reduction, z2_symmetries.sq_list)

      start = time.time()

      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)

      end = time.time()

      print("UCCSD var-form ctor time:", end - start, " [secs]")



      # Print circuit at each iteration.

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

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

        start = time.time()

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

        end = time.time()

        print("Circuit eval time:", end - start, " [secs]")

        #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 = VQE(var_form=var_form, optimizer=SLSQP(maxiter=1), include_custom=True, callback=iter_cb_func)

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

      return vqe