[QE-developers] Electron-phonon code

[Paolo Giannozzi]

I recently had a look at the electron-phonon code in order to implement 
an extension. I was puzzled by the large number of different implemented 
approaches (each one having slightly different use mode, input options 
and restrictions) and by the complexity they add to the phonon code -- 
that is already way too complex. I think it would be a good idea to 
extract the electron-phonon code from the phonon one and to put it into 
a separate executable. The phonon code would just save the 
self-consistent Delta V, maybe (this has to be discussed) the Delta V 
bare and (if needed, maybe not) the basis of irreps. The electron-phonon 
code would read the data produced by the phonon code, compute matrix 
elements, sum over k-points, and whatnot.

Matteo Calandra and his group volunteered to do the above operation. If 
you have any suggestions or concerns, please feel free to express them.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216