Skip to content


Folders and files

Last commit message
Last commit date

Latest commit


Repository files navigation

DMRG interface


  • Version 0.1


  • Install to python site-packages folder
pip install git+
  • Install in a custom folder for development
git clone /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 DMRG as the FCI solver for CASSCF. There are two DMRG solver interfaces implemented in this module

    Block ( or block2 (
    CheMPS2 (

    After installing the DMRG solver, create a file dmrgscf/ to store the path where the DMRG solver was installed.

    Detailed instruction for using StackBlock or block2 as the DMRG solver for CASSCF can be found in this documentation.