FCIQMC interface

2021-02-27

• Version 0.1

Install

• Install to python site-packages folder

pip install git+https://github.com/pyscf/fciqmcscf

• Install in a custom folder for development

git clone https://github.com/pyscf/fciqmcscf /home/abc/local/path

# Set pyscf extended module path
echo 'export PYSCF_EXT_PATH=/home/abc/local/path:$PYSCF_EXT_PATH' >> ~/.bashrc

You can find more details of extended modules in the document extension modules

• Using FCIQMC as the FCI solver for CASSCF. The FCIQMC program is maintained by Booth group at Cambridge

  NECI (https://github.com/ghb24/NECI_STABLE)
  

  After installing the NECI, the path of its binary file needs to be added to pyscf/fciqmcscf/settings.py