def test_freezing_core(self): driver = PySCFDriver(atom='H .0 .0 -1.160518; Li .0 .0 0.386839', unit=UnitsType.ANGSTROM, charge=0, spin=0, basis='sto3g') molecule = driver.run() fer_op = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals) fer_op, energy_shift = fer_op.fermion_mode_freezing([0, 6]) gt = -7.8187092970493755 diff = abs(energy_shift - gt) self.assertLess(diff, 1e-6) driver = PySCFDriver(atom='H .0 .0 .0; Na .0 .0 1.888', unit=UnitsType.ANGSTROM, charge=0, spin=0, basis='sto3g') molecule = driver.run() fer_op = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals) fer_op, energy_shift = fer_op.fermion_mode_freezing( [0, 1, 2, 3, 4, 10, 11, 12, 13, 14]) gt = -162.58414559586748 diff = abs(energy_shift - gt) self.assertLess(diff, 1e-6)
def get_qubit_op(dist): #atom="Li .0 .0 .0; H .0 .0 " + str(dist) #atom="Be .0 .0 .0; H .0 .0 -" + str(dist) + "; H .0 .0 " + str(dist) driver = PySCFDriver("Li .0 .0 .0; H .0 .0 " + str(dist), unit=UnitsType.ANGSTROM, charge=0, spin=0, basis='sto3g') molecule = driver.run() freeze_list = [0] remove_list = [-3, -2] repulsion_energy = molecule.nuclear_repulsion_energy num_particles = molecule.num_alpha + molecule.num_beta num_spin_orbitals = molecule.num_orbitals * 2 remove_list = [x % molecule.num_orbitals for x in remove_list] freeze_list = [x % molecule.num_orbitals for x in freeze_list] remove_list = [x - len(freeze_list) for x in remove_list] remove_list += [ x + molecule.num_orbitals - len(freeze_list) for x in remove_list ] freeze_list += [x + molecule.num_orbitals for x in freeze_list] ferOp = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals) ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list) num_spin_orbitals -= len(freeze_list) num_particles -= len(freeze_list) ferOp = ferOp.fermion_mode_elimination(remove_list) num_spin_orbitals -= len(remove_list) qubitOp = ferOp.mapping(map_type='parity', threshold=0.00000001) qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles) shift = energy_shift + repulsion_energy return qubitOp, num_particles, num_spin_orbitals, shift
def lih(dist=1.5): mol = PySCFDriver(atom= 'H 0.0 0.0 0.0;'\ 'Li 0.0 0.0 {}'.format(dist), unit=UnitsType.ANGSTROM, charge=0, spin=0, basis='sto-3g') mol = mol.run() freeze_list = [0] remove_list = [-3, -2] repulsion_energy = mol.nuclear_repulsion_energy num_particles = mol.num_alpha + mol.num_beta num_spin_orbitals = mol.num_orbitals * 2 remove_list = [x % mol.num_orbitals for x in remove_list] freeze_list = [x % mol.num_orbitals for x in freeze_list] remove_list = [x - len(freeze_list) for x in remove_list] remove_list += [ x + mol.num_orbitals - len(freeze_list) for x in remove_list ] freeze_list += [x + mol.num_orbitals for x in freeze_list] ferOp = FermionicOperator(h1=mol.one_body_integrals, h2=mol.two_body_integrals) ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list) num_spin_orbitals -= len(freeze_list) num_particles -= len(freeze_list) ferOp = ferOp.fermion_mode_elimination(remove_list) num_spin_orbitals -= len(remove_list) qubitOp = ferOp.mapping(map_type='parity', threshold=0.00000001) qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles) shift = energy_shift + repulsion_energy cHam = op_converter.to_matrix_operator(qubitOp) cHam = cHam.dense_matrix + shift * numpy.identity(16) return cHam
def get_qubit_op(target_molecule): geometry, multiplicity, charge = generate_molecule_dict() driver = PySCFDriver(atom=geometry_convert(target_molecule), unit=UnitsType.ANGSTROM, charge=charge[target_molecule], spin=0, basis='sto3g') molecule = driver.run() repulsion_energy = molecule.nuclear_repulsion_energy num_particles = molecule.num_alpha + molecule.num_beta num_spin_orbitals = molecule.num_orbitals * 2 one_RDM = make_one_rdm(target_molecule) w = calculate_noons(one_RDM) freeze_list, remove_list = generate_freeze_remove_list(w) remove_list = [x % molecule.num_orbitals for x in remove_list] freeze_list = [x % molecule.num_orbitals for x in freeze_list] remove_list = [x - len(freeze_list) for x in remove_list] remove_list += [ x + molecule.num_orbitals - len(freeze_list) for x in remove_list ] freeze_list += [x + molecule.num_orbitals for x in freeze_list] ferOp = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals) ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list) num_spin_orbitals -= len(freeze_list) num_particles -= len(freeze_list) ferOp = ferOp.fermion_mode_elimination(remove_list) num_spin_orbitals -= len(remove_list) qubitOp = ferOp.mapping(map_type='bravyi_kitaev', threshold=0.00000001) qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles) shift = energy_shift + repulsion_energy return qubitOp, num_particles, num_spin_orbitals, shift
def get_LiH_qubit_op(dist): """ Use the qiskit chemistry package to get the qubit Hamiltonian for LiH Parameters ---------- dist : float The nuclear separations Returns ------- qubitOp : qiskit.aqua.operators.WeightedPauliOperator Qiskit representation of the qubit Hamiltonian shift : float The ground state of the qubit Hamiltonian needs to be corrected by this amount of energy to give the real physical energy. This includes the replusive energy between the nuclei and the energy shift of the frozen orbitals. """ driver = PySCFDriver( atom="Li .0 .0 .0; H .0 .0 " + str(dist), unit=UnitsType.ANGSTROM, charge=0, spin=0, basis='sto3g', ) molecule = driver.run() freeze_list = [0] remove_list = [-3, -2] repulsion_energy = molecule.nuclear_repulsion_energy num_particles = molecule.num_alpha + molecule.num_beta num_spin_orbitals = molecule.num_orbitals * 2 remove_list = [x % molecule.num_orbitals for x in remove_list] freeze_list = [x % molecule.num_orbitals for x in freeze_list] remove_list = [x - len(freeze_list) for x in remove_list] remove_list += [ x + molecule.num_orbitals - len(freeze_list) for x in remove_list ] freeze_list += [x + molecule.num_orbitals for x in freeze_list] ferOp = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals) ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list) num_spin_orbitals -= len(freeze_list) num_particles -= len(freeze_list) ferOp = ferOp.fermion_mode_elimination(remove_list) num_spin_orbitals -= len(remove_list) qubitOp = ferOp.mapping(map_type='parity', threshold=1E-8) #qubitOp = qubitOp.two_qubit_reduced_operator(num_particles) qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles) shift = repulsion_energy + energy_shift return qubitOp, shift
def load_qubitop_for_molecule(molecule_data): atom_list = [a[0] + ' ' + " ".join([str(elem) for elem in a[1]]) for a in molecule_data['geometry']] atom = "; ".join(atom_list) #atom = 'Li .0 .0 .0; H .0 .0 3.9' basis = molecule_data['basis'] transform = molecule_data['transform'] electrons = molecule_data['electrons'] active = molecule_data['active_orbitals'] driver = PySCFDriver(atom=atom, unit=UnitsType.ANGSTROM, basis=basis, charge=0, spin=0) molecule = driver.run() num_particles = molecule.num_alpha + molecule.num_beta num_spin_orbitals = molecule.num_orbitals * 2 #print("# of electrons: {}".format(num_particles)) #print("# of spin orbitals: {}".format(num_spin_orbitals)) freeze_list = [x for x in range(int(active/2), int(num_particles/2))] remove_list = [-x for x in range(active,molecule.num_orbitals-int(num_particles/2)+int(active/2))] #print(freeze_list) #print(remove_list) if transform == 'BK': map_type = 'bravyi_kitaev' elif transform == 'JW': map_type = 'jordan_wigner' else: map_type = 'parity' remove_list = [x % molecule.num_orbitals for x in remove_list] freeze_list = [x % molecule.num_orbitals for x in freeze_list] remove_list = [x - len(freeze_list) for x in remove_list] remove_list += [x + molecule.num_orbitals - len(freeze_list) for x in remove_list] freeze_list += [x + molecule.num_orbitals for x in freeze_list] fermiOp = FermionicOperator(h1=molecule.one_body_integrals, h2=molecule.two_body_integrals) energy_shift = 0 if len(freeze_list) > 0: fermiOp, energy_shift = fermiOp.fermion_mode_freezing(freeze_list) num_spin_orbitals -= len(freeze_list) num_particles -= len(freeze_list) if len(remove_list) > 0: fermiOp = fermiOp.fermion_mode_elimination(remove_list) num_spin_orbitals -= len(remove_list) qubitOp = fermiOp.mapping(map_type=map_type, threshold=0.00000001) if len(freeze_list) > 0 or len(remove_list) >0: qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles) #print(qubitOp.print_operators()) num_spin_orbitals= qubitOp.num_qubits return molecule, qubitOp, map_type, num_particles, num_spin_orbitals
freeze_list = [x % molecule.num_orbitals for x in freeze_list] # update the idx in remove_list of the idx after frozen, since the idx of orbitals are changed after freezing remove_list = [x - len(freeze_list) for x in remove_list] remove_list += [ x + molecule.num_orbitals - len(freeze_list) for x in remove_list ] freeze_list += [x + molecule.num_orbitals for x in freeze_list] # prepare fermionic hamiltonian with orbital freezing and eliminating, and then map to qubit hamiltonian # and if PARITY mapping is selected, reduction qubits energy_shift = 0.0 qubit_reduction = True if map_type == 'parity' else False ferOp = FermionicOperator(h1=h1, h2=h2) if len(freeze_list) > 0: ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list) num_spin_orbitals -= len(freeze_list) num_particles -= len(freeze_list) if len(remove_list) > 0: ferOp = ferOp.fermion_mode_elimination(remove_list) num_spin_orbitals -= len(remove_list) qubitOp = ferOp.mapping(map_type=map_type, threshold=0.00000001) qubitOp = qubitOp.two_qubit_reduced_operator( num_particles) if qubit_reduction else qubitOp qubitOp.chop(10**-10) #print(qubitOp.print_operators()) print(qubitOp, flush=True) # setup HartreeFock state
def run_real_qiskit(self): result = Result() # ----- Import libraries and initialize ----- from qiskit.chemistry.drivers import PySCFDriver, UnitsType from qiskit.chemistry import QMolecule, FermionicOperator from qiskit.chemistry.core import Hamiltonian, TransformationType, QubitMappingType from qiskit.chemistry.transformations import FermionicTransformation self.init() self.driver = PySCFDriver(atom=self.convert_g_to_str(self.g), unit=UnitsType.ANGSTROM, charge=0, spin=0, max_cycle=5000, max_memory=1024 * 128, basis='sto3g') def load_molecule(filename): if os.path.exists(filename): print(f"Found {filename}. Loading...") molecule = QMolecule(filename) molecule.load() else: # Regenerate print(f"Couldn't find {filename}. Regenerating...") molecule = self.driver.run() molecule.save(filename) return molecule self.molecule = load_molecule(self.filename) # ----- Perform test ----- # Build qubit operator (full) fermop = FermionicOperator(h1=self.molecule.one_body_integrals, h2=self.molecule.two_body_integrals) # Freeze energy_shift = 0 if len(self.freeze_list) > 0: fermop, energy_shift = fermop.fermion_mode_freezing( self.freeze_list) # Rebase remove remove_list = [ x - np.where(np.array(self.freeze_list) < x)[0].size for x in self.remove_list ] # Remove if len(self.remove_list) > 0: fermop = fermop.fermion_mode_elimination(remove_list) result.h1 = fermop.h1 result.h2 = fermop.h2 result.energy_shift = energy_shift # Generate qubit op qubitop = fermop.mapping('parity') #import pdb; pdb.set_trace() #qubitop = Z2Symmetries.two_qubit_reduction(qubitop, num_particles) # Generate results qubit_op_str = qubitop.print_details() # Write results to file results_dir = "results/old" output_file = "qubitop1.txt" pathlib.Path(results_dir).mkdir(parents=True, exist_ok=True) with open(os.path.join(results_dir, output_file), "w") as f: f.write(qubit_op_str) result.qubitop = qubitop return result