from openfermion.chem import MolecularData

from openfermionpyscf import run_pyscf

from mindquantum.core.gates import X

from mindquantum.core.circuit import Circuit

from mindquantum.core.operators import Hamiltonian

from mindquantum.simulator import Simulator

from mindquantum.algorithm.nisq import generate_uccsd

import mindspore as ms

ms.set_context(mode=ms.PYNATIVE_MODE, device_target="CPU")

dist = 1.5

geometry = [

    ["Li", [0.0, 0.0, 0.0 * dist]],

    ["H", [0.0, 0.0, 1.0 * dist]],

]

basis = "sto3g"

spin = 0

print("Geometry: \n", geometry)

molecule_of = MolecularData(

    geometry,

    basis,

    multiplicity=2 * spin + 1

)

molecule_of = run_pyscf(

    molecule_of,

    run_scf=1,

    run_ccsd=1,

    run_fci=1

)

print("Hartree-Fock energy: %20.16f Ha" % (molecule_of.hf_energy))

print("CCSD energy: %20.16f Ha" % (molecule_of.ccsd_energy))

print("FCI energy: %20.16f Ha" % (molecule_of.fci_energy))

报错：

Traceback (most recent call last): 

  File "/usr/lib/python3.7/shutil.py", line 566, in move 

    os.rename(src, real_dst) 

OSError: [Errno 18] Invalid cross-device link: 'ddce6e68-a287-4612-91c1-775b3d9852b5.hdf5' -> '/usr/local/lib/python3.7/dist-packages/openfermion/testing/data/H1-Li1_sto3g_singlet.hdf5' 

 

During handling of the above exception, another exception occurred: 

 

Traceback (most recent call last): 

  File "fci.py", line 31, in <module> 

    run_fci=1 

  File "/usr/local/lib/python3.7/dist-packages/openfermionpyscf/_run_pyscf.py", line 205, in run_pyscf 

    pyscf_molecular_data.save() 

  File "/usr/local/lib/python3.7/dist-packages/openfermion/chem/molecular_data.py", line 846, in save 

    shutil.move("{}.hdf5".format(tmp_name), "{}.hdf5".format(self.filename)) 

  File "/usr/lib/python3.7/shutil.py", line 580, in move 

    copy_function(src, real_dst) 

  File "/usr/lib/python3.7/shutil.py", line 266, in copy2 

    copyfile(src, dst, follow_symlinks=follow_symlinks) 

  File "/usr/lib/python3.7/shutil.py", line 121, in copyfile 

    with open(dst, 'wb') as fdst: 

PermissionError: [Errno 13] Permission denied: '/usr/local/lib/python3.7/dist-packages/openfermion/testing/data/H1-Li1_sto3g_singlet.hdf5'