a tool to get symmetry proberties of ab-initio wavefunctions, irreduible representations and more
This is a code to determine symmetry eigenvalues of electronic states obtained by DFT codes, as well as irreducible representations, wannier charge centers (1D) and many more
also one can get the trace.txt file for Check Topological Mat routine of Bilbao Crystallographic Server: http://www.cryst.ehu.es/cgi-bin/cryst/programs/topological.pl
help on usage can be obtained by typing
python3 -m irrep -h
that help is under construction and is far from being complete. If you have interest in the code and not sure how to use it, feel free to contact the author. Also, have a look at the examples provided.
Currently the code is interfaced VASP and ABINIT, but if interface with other code is needed, please contact me.
The code relies on spglib library (https://github.com/atztogo/spglib) to determine the symmetry of the crystal and the tables of the characters of irreducible representations, obtained from the Bilbao Crystallographic Server (BCS) (http://www.cryst.ehu.es/) If you use this code to determine irreps for a scientific publication, please acknowledge BCS and cite
L. Elcoro, B. Bradlyn, Z. Wang, M. G. Vergniory, J. Cano, C. Felser, B. A. Bernevig, D. Orobengoa, G. de la Flor and M. I. Aroyo "Double crystallographic groups and their representations on the Bilbao Crystallographic Server" J. of Appl. Cryst. (2017). 50, 1457-1477. doi:10.1107/S1600576717011712
Brefore releasing this public repository on github on 22th of June 2019, the code is mainly written by:
Stepan S. Tsirkin University of Zurich email@example.com
after a fruitful discussion of formalism with Maia G. Vergniory (Donostia International Physics Center/IKERBASQUE, Basque Country, Spain)
I also acknowledge contributions to the code from Mikel Iraola (Donostia International Physics Center, Basque Country, Spain)
Further contributions from other authors may be tracked by the commit history.
|Filename, size||File type||Python version||Upload date||Hashes|
|Filename, size irrep-1.0.1-py3-none-any.whl (304.8 kB)||File type Wheel||Python version py3||Upload date||Hashes View hashes|
|Filename, size irrep-1.0.1.tar.gz (81.2 kB)||File type Source||Python version None||Upload date||Hashes View hashes|