# Remove
fermop = fermop.fermion_mode_elimination(remove_list)
# Update variables
num_spin_orbitals -= len(freeze_list)
num_particles -= len(freeze_list)
num_spin_orbitals -= len(remove_list)
# Generate qubit op
qubitop = fermop.mapping('parity')
qubitop = Z2Symmetries.two_qubit_reduction(qubitop, num_particles)
qubit_op_str = qubitop.print_details()
open("results/old/qubitop1.txt", "w").write(qubit_op_str)
else: # New
fermop, energy_shift = FermionicOperator.construct_operator(molecule, freeze_list, remove_list)
# Update variables
num_spin_orbitals -= len(freeze_list)
num_particles -= len(freeze_list)
num_spin_orbitals -= len(remove_list)
# Generate qubit op
#import pdb; pdb.set_trace()
qubitop = fermop.mapping('parity')
qubitop = Z2Symmetries.two_qubit_reduction(qubitop, num_particles)
#import pdb; pdb.set_trace()
# Save operator
#qubitop.to_file("results/new/femoco.qubitop")
def run(self):
print("=======================")
print("=== Starting run... ===")
print("=======================")
print("Start time: " + time.strftime("%b %d, %Y - %X"))
start_time = time.time()
print("Loading xyz file...")
self.g = self.load_xyz(self.geometry_filename)
self.driver = PySCFDriver(atom=self.convert_g_to_str(self.g),
unit=UnitsType.ANGSTROM,
charge=self.charge,
spin=self.spin,
max_cycle=5000,
max_memory=1024 * 128,
basis=self.basis)
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
print("Getting molecule...")
self.molecule = load_molecule(self.filename)
# ----- Generate circuit -----
print("Constructing operator...")
fermop, energy_shift = FermionicOperator.construct_operator(
self.molecule, self.freeze_list, self.remove_list)
# Generate qubit op
print("Mapping fermion operator to qubit operator...")
qubitop = fermop.mapping(self.map_type)
# ----- Compile results -----
end_time = time.time()
results_dir = "results/" + time.strftime("%b-%d-%Y-%X")
print("Saving results to " + results_dir)
pathlib.Path(results_dir).mkdir(parents=True, exist_ok=True)
# Write notes file
with open(os.path.join(results_dir, "notes.txt"), "w") as f:
f.write("==== RUN NOTES ====\n")
f.write("Filename: " + str(self.filename) + "\n")
f.write("Charge: " + str(self.charge) + "\n")
f.write("Spin: " + str(self.spin) + "\n")
f.write("Freeze list: " + str(self.freeze_list) + "\n")
f.write("Remove list: " + str(self.remove_list) + "\n")
f.write("Map type: " + str(self.map_type) + "\n")
f.write("G: " + str(self.g) + "\n")
f.write("Basis: " + str(self.basis) + "\n")
f.write("\n")
f.write("==== RUN DETAILS ====\n")
f.write("Started: " + time.ctime(start_time) + "\n")
f.write("Ended: " + time.ctime(end_time) + "\n")
f.write("Run duration (in seconds): " +
str(end_time - start_time) + "\n")
# Save operator
qubitop.to_file(os.path.join(results_dir, "qubitop.bin"))
with open(os.path.join(results_dir, "qubitop.txt"), "w") as f:
f.write(qubitop.print_details())
def run_modified_qiskit(self):
result = Result()
# ----- Import libraries and initialize -----
sys.path.insert(0, os.getcwd())
sys.path.insert(0, os.path.abspath(os.path.join(os.getcwd(), "lib")))
from lib.qiskit.chemistry.drivers import PySCFDriver, UnitsType
from lib.qiskit.chemistry import QMolecule, FermionicOperator
from lib.qiskit.chemistry.core import Hamiltonian, TransformationType, QubitMappingType
from lib.qiskit.chemistry.transformations import FermionicTransformation
# ----- Perform test -----
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 -----
fermop, energy_shift = FermionicOperator.construct_operator(
self.molecule, self.freeze_list, self.remove_list)
result.h1 = fermop.h1
result.h2 = fermop.h2
result.energy_shift = energy_shift
# Generate qubit op
qubitop = fermop.mapping('parity')
# Save operator
#qubitop.to_file("results/new/femoco.qubitop")
# Generate results
qubit_op_str = qubitop.print_details()
# Write results to file
results_dir = "results/new"
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
