Commit da5de09b authored by Nguyen, Thien Minh's avatar Nguyen, Thien Minh
Browse files

Simple hook to use XACC UCCSD circuit generator for benchmarking 



Signed-off-by: default avatarThien Nguyen <nguyentm@ornl.gov>
parent f4146f83

benchmarks/vqe/qcor/qcor_run.py

+24 −5
Original line number Diff line number Diff line 
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



# print(H.toString())

# TODO: using XACC UCCSD ansatz

@qjit

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

    uccsd(q)

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

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



q = qalloc(nQubits)

nOccupied = math.ceil(nElectrons / 2.0)

nVirtual = nQubits / 2 - nOccupied

nOrbitals = nOccupied + nVirtual

nSingle = nOccupied * nVirtual

nDouble = nSingle * (nSingle + 1) / 2

nParameters = int(nSingle + nDouble)

print("Number of parameters =", nParameters)

params = []

for i in range(nParameters):

    params.append(1.0)



q = qalloc(4)

ansatz.print_kernel(q, [])
 
 No newline at end of file
 
start = time.time()

ansatz.print_kernel(q, nElectrons, params)

end = time.time()

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

benchmarks/vqe/qiskit/qiskit_run.py

+2 −2
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@@ -13,10 +13,10 @@ from qiskit.chemistry.applications import MolecularGroundStateEnergy 


basis_string = 'sto-3g'

# Molecules to test

h20_mole = 'O 0 0 0; H 0 -2.757 2.587; H 0 2.757  2.587'

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'

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=hcn_mole, basis = 'sto-3g')

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



def cb_create_solver(num_particles, num_orbitals,

                        qubit_mapping, two_qubit_reduction, z2_symmetries):

handlers/token_collector/pyxasm/pyxasm_visitor.hpp

+15 −0
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@@ -149,6 +149,21 @@ class pyxasm_visitor : public pyxasmBaseVisitor { 
               << ");\n";

            result.first = ss.str();

          }

          else if (inst_name == "uccsd") {

            // std::cout << "Get UCCSD: " << context->getText() << "\n";

            std::stringstream ss;

            // Delegate to the QRT call directly.

            ss << "quantum::uccsd("

               << context->trailer()[0]->arglist()->argument(0)->getText()

               << ", "

               << context->trailer()[0]->arglist()->argument(1)->getText()

               << ", "

               << context->trailer()[0]->arglist()->argument(2)->getText()

               << ", "

               << context->trailer()[0]->arglist()->argument(3)->getText()

               << ");\n";

            result.first = ss.str();

          }

          // Handle potential name collision: user-defined kernel having the

          // same name as an XACC circuit: e.g. common names such as qft, iqft

          // Note: these circuits (except exp_i_theta) don't have QRT

runtime/qrt/qrt.cpp

+12 −0
Original line number Diff line number Diff line
@@ -201,6 +201,18 @@ void exp(qreg q, const double theta, std::shared_ptr<xacc::Observable> H) { 
  qrt_impl->exp(q, theta, H);

}



void uccsd(qreg q, int nq, int ne, const std::vector<double> &thetas) {

  auto tmp = xacc::getService<xacc::Instruction>("uccsd");

  auto uccsd = std::dynamic_pointer_cast<xacc::CompositeInstruction>(tmp);

  uccsd->expand({{"ne", ne}, {"nq", nq}});

  // std::cout << "HOWDY:\n" << uccsd->toString() << "\n";

  auto evaled = uccsd->operator()(thetas);

  // std::cout << "HOWDY:\n" << evaled->toString() << "\n";

  for (auto inst : evaled->getInstructions()) {

    qrt_impl->get_current_program()->addInstruction(inst);

  }

}



void submit(xacc::AcceleratorBuffer *buffer) { qrt_impl->submit(buffer); }



void submit(xacc::AcceleratorBuffer **buffers, const int nBuffers) {

runtime/qrt/qrt.hpp

+1 −0
Original line number Diff line number Diff line
@@ -144,6 +144,7 @@ void crz(const qubit &src_idx, const qubit &tgt_idx, const double theta); 
void exp(qreg q, const double theta, xacc::Observable &H);

void exp(qreg q, const double theta, xacc::Observable *H);

void exp(qreg q, const double theta, std::shared_ptr<xacc::Observable> H);

void uccsd(qreg q, int nq, int ne, const std::vector<double> &thetas);



// Submission API. Submit the constructed CompositeInstruction operating

// on the provided AcceleratorBuffer(s) (note qreg wraps an AcceleratorBuffer)