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.