Loading benchmarks/vqe/qcor/qcor_run.py 0 → 100644 +13 −0 Original line number Diff line number Diff line from qcor import * # 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}) # print(H.toString()) # TODO: using XACC UCCSD ansatz @qjit def ansatz(q : qreg, params : List[float]): uccsd(q) q = qalloc(4) ansatz.print_kernel(q, []) No newline at end of file benchmarks/vqe/qiskit/qiskit_run.py +6 −5 Original line number Diff line number Diff line Loading @@ -12,14 +12,15 @@ 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) # Molecules to test h20_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') 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) var_form = UCCSD(num_orbitals=num_orbitals, Loading Loading
benchmarks/vqe/qcor/qcor_run.py 0 → 100644 +13 −0 Original line number Diff line number Diff line from qcor import * # 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}) # print(H.toString()) # TODO: using XACC UCCSD ansatz @qjit def ansatz(q : qreg, params : List[float]): uccsd(q) q = qalloc(4) ansatz.print_kernel(q, []) No newline at end of file
benchmarks/vqe/qiskit/qiskit_run.py +6 −5 Original line number Diff line number Diff line Loading @@ -12,14 +12,15 @@ 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) # Molecules to test h20_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') 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) var_form = UCCSD(num_orbitals=num_orbitals, Loading