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 <[email protected]> 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/ > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > --- > Simone Piccinin > CNR-IOM c/o SISSA > Via Bonomea 265 > 34136 Trieste > Tel: +39-040-3787317 > email: [email protected] > >
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