Guess_PySCF - Open-Quantum-Platform/openqp GitHub Wiki

'guess=pyscf' will call pyscf to compute MOs, then use mokit to convert the MOs to the openqp format for subsequent calculations.

pyscf installation

pip install pyscf

mokit installation

gitclone https://gitlab.com/jxzou/mokit.git
cd ./mokit/src
make all -f Makefile.gnu_mkl # assume you use gfortran and mkl
cd ./mokit/mokit
pip install .

add the following environment variables

export MOKIT_ROOT=$path_to_mokit/mokit
export PATH=$MOKIT_ROOT/bin:$PATH
export PYTHONPATH=$MOKIT_ROOT:$PYTHONPATH

due to the conflict between Numpy<2.0 and Python>3.9, you might encounter an error

No module named 'distutils.msvccompiler'

you can modify the Numpy codes following this add the following code in numpy/distutilsmingw32ccompiler.py

try:
    from distutils.msvccompiler import get_build_version as get_build_msvc_version
except ImportError:
    def get_build_msvc_version():
        return None

Back