[Pw_forum] espresso-6.0-beta hybrid ACE

[Paolo Giannozzi]

On Fri, Sep 16, 2016 at 4:58 PM, Biswajit Santra <bishalya at gmail.com> wrote:

>
> 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?
>

it is definitely faster. Please verify that ACE is really compiled:
contrary to what I said, you need to compile with option __ACE_EXX
electrons.f90 and h_psi.f90 in addition to exx.f90. The svn version already
contains fixes for the parallel case.

Paolo

>
> 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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-- 
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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