Siesta

"Inelastica", a GPL Python package developed by Magnus Paulsson and Thomas Frederiksen, has been released. It contains a number of tools, including eigenchannel analysis for transport calculations, electron-phonon couplings, extraction of Hamiltonian matrices, etc.

Here is the release message from the authors of the package.

Dear SIESTA community,

We have used the SIESTA/TranSIESTA codes since 2004 and over time developed a significant amount of related code written in Python. To give something back to the SIESTA community we have decided to release our code "Inelastica" under GPL.

The package provides the following features:

* Eigenchannel analysis (TranSIESTA scattering states).
* Vibration calculations (phonon frequencies and modes at \Gamma).
* Calculation of electron-phonon couplings.
* Calculation of IETS spectra, i.e., inelastic signals in the bias spectroscopy.
* Scripts to automate setup and submission of SIESTA/TranSIESTA/Inelastica jobs.
* Python routines to read Hamiltonian/overlap matrices and to fold to specific k-points.
* Calculation of semi-infinite electrode self-energies and transport properties, i.e., a python version of the original TBTrans.
* I/O routines for many file-formats used in SIESTA.
* Geometry conversion scripts between file formats, e.g., fdf, XV, xyz, ANI, etc.

We believe that the code could be useful for:
* TranSIESTA users interested in transmission eigenchannels.
* Researchers who want to access the Hamiltonian via Python.
* Researchers interested in electron-phonon couplings and IETS calculations.

Installation instructions are found in the Inelastica wiki:
http://sourceforge.net/apps/mediawiki/inelastica/

We will try our best to help anyone that agrees to update the wiki with the help they receive. We further welcome anyone who wishes to help developing the code.

Yours sincerely,

Magnus Paulsson
Kalmar University
magnus.paulsson@hik.se

Thomas Frederiksen
DIPC, San Sebastian
thomas_frederiksen@ehu.es