Installation

Prerequisites

  • Python 3.6 or higher

  • PySCF library

  • Numpy

  • Scipy

  • libDMET ## (required for periodic BE)

  • Wannier90 && (to use Wannier functions)

## The modified version of libDMET available at here is recommended to run periodic BE using QuEmb.
&& Wannier90 code is interfaced via libDMET in QuEmb

Obtain the source code

Clone the Github repository:

git clone https://github.com/oimeitei/quemb.git

pip install

pip install .

Add to PYTHONPATH

Simply add path/to/quemb to PYTHONPATH

export PYTHONPATH=/path/to/quemb:$PYTHONPATH

Conda or virtual environment

For conda (or virtual environment) installations, after creating your environment, specify the path to mol-be source as a path file, as in:

echo path/to/quemb > $(python -c "from distutils.sysconfig import get_python_lib; print(get_python_lib())")/quemb.pth