[QE-developers] Electron-phonon code

[Stefano Baroni]

excellent idea. thank you, Matteo et al.
S.

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Stefano Baroni, Trieste -- http://stefano.baroni.me

> On 16 Jul 2023, at 22:03, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> 
> 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