DMRG interface

2021-02-27

• Version 0.1

Install

• Install to python site-packages folder

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

• Install in a custom folder for development

git clone https://github.com/pyscf/dmrgscf /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 (https://pyscf.org/Block/) or block2 (https://pypi.org/project/block2/)
  CheMPS2 (https://github.com/SebWouters/CheMPS2)
  

  After installing the DMRG solver, create a file dmrgscf/settings.py 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.