[QE-developers] OpenMix

[Laurence Marks]

Dear Paolo,

I can make 8:00 am (3:00 pm), although I need to be at a department retreat
at 9:00 am.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Sep 22, 2019, 14:58 Paolo Giannozzi <p.giannozzi at gmail.com> wrote:

> 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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