A post-processing tool written in python to get Wannier Orbital Overlap Population (WOOP), Wannier Orbital Hamiltonian Population (WOHP)* from Wannier90 package.
Before getting into things, you might want to check out the following paper:
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.
For the script to work, you need to have an valid installation of python (2.7.x).
Also, numpy package are needed, you can install them by pip:
pip install numpy
or by conda
conda install numpy
if you use a supercomputer and don't have enough privilege:
- install anaconda by downloading from here and upload it to your directory.
- using queue system to install anaconda by
chmod 755 anaconda*.sh && ./anaconda*.sh - install
numpyby download them from here, upload them as well. - manually install package by
conda install numpy*.tar.bz2.
File need for calculation:
wannier90_u.matwannier90.eigwannier90_hr.dat
Detailed preparation for Wannier90 generated files can be found in Wanneir90's user guide, or in the example folder.
Make WOBSTER visiable to python by:
export PYTHONPATH=$PYTHONPATH:/path/to/this/repo
Please read input.py for more information.
Go check the description in example folder.
This code is provided as a python package without a command line interface. To run code, simply lunch a python interpreter and:
from wobster.WOBSTER import *
from wobster.w90io import *
For detailed usage, please consult input.py.
For the method please cite the following paper in any publications arising from the use of this code:
Sudipta Kundu,Satadeep Bhattacharjee, Seung-Cheol Lee and Manish Jain Population Analysis with Wannier Orbitals,arXiv
This project is licensed under the MIT License - see the LICENSE.md file for details.