[QE-developers] OpenMix

[Paolo Giannozzi]

Dear Laurence, it is definitely a good idea that fits perfectly into the
current efforts towards modularization. The refactoring of the charge
mixing algorithm used in QE into a library is one of the possible
activities of the MaX - Materials at the Exascale Centre of Excellence.
There will be an online meeting of the QE developers tomorrow (Monday 23)
at 3pm Trieste time (should be 8am for you): are you by any chance able to
join?

Paolo


On Fri, Sep 20, 2019 at 10:46 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> I would defend the perhaps bold statement that the mixer in Wien2k is
> state of the art. It has sophisticated implicit and explicit trust region
> controls (not all details published yet), so needs essentially no user
> input. It is also fast, and the algorithm which does simultaneous density
> and atomic optimization is powerful.
>
> That said, it is also complicated. Rebuilding it from scratch for another
> DFT code would be a significant task.
>
> In addition, maintaining it in Wien2k would not be trivial if I stopped
> work. While I am not retiring tomorrow, I also won’t keep working into my
> old age.
>
> What to do?
>
> One thought is to create OpenMix. This would be an open source (e.g.
> GitHub) code which includes the trust region controls of the mixer in
> Wien2k with the existing MSEC, MSR1 algorithms as well as others such as
> DIIS. Build a core with hooks so any and every DFT code can directly use
> the algorithms via either reverse or forward communication.
>
> I am pondering this, and would be interested to know if you think it would
> be a good idea and would be supportive.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: www.numis.northwestern.edu/MURI
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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