[Pw_forum] espresso-6.0-beta hybrid ACE

[Biswajit Santra]

Dear Simone,

Thank you very much for the kind notification.

Just to confirm the first set of lines are in the file PW/src/electrons.f90
, line number 1235 - 1236.

The 2nd set is in PW/sec/exx.f90 , line number 2825 - 2826.

So far, I just did one test calculation with ACE. I did not see any
significant change in the computational time. Could you tell me what is
your experience in this regard?

Best wishes,
Biswajit


Biswajit Santra
Mobile: +1-609-227-9202
http://www.princeton.edu/~bsantra/

On Fri, Sep 16, 2016 at 3:23 AM, Simone Piccinin <piccinin at iom.cnr.it>
wrote:

> Dear Biswajit,
>
> I'm testing ACE in QE6.0-beta too, and I noticed the total energy changes
> with the number of pools.
> I contacted Ivan Carnimeo here at SISSA, the guy who coded ACE, and it
> turns out there's a bug.
>
> You need to comment these 2 lines:
>
> CALL mp_sum( exxenergyace, intra_bgrp_comm)
> CALL mp_sum( exxenergyace, inter_pool_comm )
>
> inside exxenergyace, as well as:
>
> CALL mp_sum( eexx, intra_bgrp_comm)
> CALL mp_sum( eexx, inter_pool_comm )
>
> inside aceinit.
>
> I did not yet test whether these changes give a npoool-independent total
> energy.
>
> Best regards,
> Simone
>
>
> On Sep 14, 2016, at 22:21 PM, Biswajit Santra wrote:
>
> Hello,
>
> I find that Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid
> functionals is implemented in the espresso-6.0-beta version.
>
> I am interested in using/testing this functionality. Is it possible to
> provide the necessary keywords related to ACE or the place to find it?
>
> Thank you very much.
>
> Best wishes,
> Biswajit
>
> Biswajit Santra
> Mobile: +1-609-227-9202
> http://www.princeton.edu/~bsantra/
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>
>
> ---
> Simone Piccinin
> CNR-IOM c/o SISSA
> Via Bonomea 265
> 34136 Trieste
> Tel: +39-040-3787317
> email: piccinin at iom.cnr.it
>
>
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