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?
On Fri, Sep 16, 2016 at 3:23 AM, Simone Piccinin <picci...@iom.cnr.it>
> 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
> Best regards,
> On Sep 14, 2016, at 22:21 PM, Biswajit Santra wrote:
> 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 Santra
> Mobile: +1-609-227-9202
> Pw_forum mailing list
> Simone Piccinin
> CNR-IOM c/o SISSA
> Via Bonomea 265
> 34136 Trieste
> Tel: +39-040-3787317
> email: picci...@iom.cnr.it
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