AutomaticTB

Introduction

This package can find the non-equivalent interactions in a tight-binding model given the crystal structure. The tight-binding model can be solved to obtain band structure, density of states and be used for orbital interaction analysis.

installation

1. Create an conda environment:

   conda create --name autoTB python=3.8
   conda activate autoTB

2. We need to add necessary channels

   conda config --add channels pyg pytorch conda-forge

3. Install necessary package by conda (torch is optional)

   conda install ase matplotlib numpy pymatgen requests scipy beautifulsoup4 spglib prettytable jupyter
   conda install pytorch pyg

4. Install e3nn package via pip

   pip install --upgrade-strategy only-if-needed e3nn

   Finally, to install, without any dependency, use command:

   pip install --no-deps -e .

   Tp uninstall, issue command:

   pip uninstall automaticTB

   (e3nn package is used for rotation in vector space span by spherical harmonics)

Others

Some part of the code is written in cython for performance. Before running the code, the cython module need to be compiled.

Go to tools/cython and compile by

python setup.py build_ext --inplace