MindSpore使用run_pyscf跑量子化学时报错Invalid cross-device link

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1 系统环境

硬件环境(Ascend/GPU/CPU): Ascend/GPU/CPU
MindSpore版本: mindspore=2.0.0
执行模式（PyNative/ Graph）:不限
Python版本: Python=3.9
操作系统平台: 不限

2 报错信息

2.1 脚本信息

MindSpore使用run_pyscf跑量子化学时报错Invalid cross-device link

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))

2.2 报错信息

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'

3 根因分析

这是由于分子文件默认存储到了系统目录，权限不足导致的。

4 解决方案

将data_directory='./'传入到MolecularData中。

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, data_directory='./')  
    
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))
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