https://github.com/cationly/wannier90_utilities

This repository contains a set of Python scripts that work as utilities to the "wannier90" open-source code
https://github.com/cationly/wannier90_utilities

Last synced: 3 months ago
JSON representation

This repository contains a set of Python scripts that work as utilities to the "wannier90" open-source code

• Host: GitHub
• URL: https://github.com/cationly/wannier90_utilities
• Owner: cationly
• Created: 2013-05-26T07:45:50.000Z (over 11 years ago)
• Default Branch: master
• Last Pushed: 2010-10-14T18:03:08.000Z (about 14 years ago)
• Last Synced: 2024-06-29T13:32:35.541Z (5 months ago)
• Language: Python
• Homepage:
• Size: 84 KB
• Stars: 6
• Watchers: 1
• Forks: 2
• Open Issues: 0
• Metadata Files:
  • Readme: README.txt

Awesome Lists containing this project

README

        
Introduction :

==============

This folder contains some Python scripts for making life easier

when using the Wannier90 code (http://www.wannier.org/).

Content of the directory :

==========================

- compute_mean_qc.py, this program computes the average (i.e. the

mean) quantum conductance from a set of quantum conductance files

given by Wannier90. The  energy  interval needs  to be indentical

for all the files.

- visualize_whole_hamiltonian.py, which allows  one  to read some

Hamiltonian matrices produced by the Wannier90 and combines  them

into one  big Hamiltonian matrix  in order to "visualize" it. The

matrices are given by the names :

 -> _htL.dat

 -> _htLC.dat

 -> _htC.dat

 -> _htCR.dat

 -> _htR.dat

  where "seedname" is the root of the *.win file (the * part).

- initial_projections_generator, which is  a directory containing

some Python routines  used  to generate  a Wannier90 master input

file with some pre-computed quasi-optimal initial projections.

This utility should be extremely useful since it basically allows

one  to alleviate  the burden  of finding initial projections for

the wannierisation.

However, only a handful of elements are supported by the program.

- compute_band_structure.py, which compute  the band structure of

a quasi-1D system(typically a lead in lead-conductor-lead system)

from  the  knowledge  of  _htL.dat,  _htB.dat

or _htR.dat. This is equivalent  to the one dimensional

"cut" mode to compute the band structure in Wannier90 except that

this latter program only needs the matrix and the number  of lead

unit cells in this matrix.

Dependencies :

==============

- compute_mean_qc.py, only needs a working version of Numpy.

- visualize_whole_hamiltonian.py, needs Numpy and Matplotlib.

- initial_projections_generator, only needs Numpy.

- compute_band_structure.py, needs Numpy and Matplotlib but

  can work without Matplotlib (in which case the band structure

  is not displayed on screen)