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
# basis='sto3g')
#FILENAME = "hdf5_files/femoco_sto3g_(-1,3).hdf5"
#FILENAME = "hdf5_files/femoco_nosulfer_sto3g_(-1,3).hdf5"
FILENAME = "hdf5_files/lih_sto3g_(0,0).hdf5"
#FILENAME = "hdf5_files/hydrogen.hdf5"
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 = driver.run()
molecule.save(FILENAME)
#print("Loading 1 body integrals...")
#one_body_integrals = molecule.one_body_integrals
##np.save("results/old/lih_1d.npy", one_body_integrals)
#np.save("results/new/lih_1d.npy", one_body_integrals)
#
#print("Loading 2 body integrals...")
#two_body_integrals = molecule.two_body_integrals
#np.save("results/new/lih_2d.npy", two_body_integrals)
#print("Loading FermionicOperator...")
#ferm_op = FermionicOperator(
# h1=one_body_integrals,
# h2=two_body_integrals
#)