[Pw_forum] hybrid xc implemented in QE?

[Axel Kohlmeyer]

On Sun, Nov 27, 2011 at 1:37 AM, Jun Liu <jun.physics at gmail.com> wrote:
> Dear All,
>
> I downloaded the latest QE and found that "exact exchange (HF) and hybrid
> functionals (PBE0, B3LYP, HSE)" can be done. But in the code "setup.f90"
> there are several lines of code saying:
>
> #if ! defined (EXX)
>   IF ( dft_is_hybrid() ) CALL errore( 'setup ', &
>                          'HYBRID XC not implemented in PWscf', 1 )
> #else
>   IF ( dft_is_hybrid() ) THEN
>      IF (.NOT. lscf) CALL errore( 'setup ', &
>                          'HYBRID XC not allowed in non-scf calculations', 1
> )
>      IF ( okvan .OR. okpaw ) CALL errore( 'setup ', &
>                          'HYBRID XC not implemented for USPP or PAW', 1 )
>   END IF
> #endif
>
> I then am confused. It seems that if exx_fraction is set nonzero, then setup
> will complain "HYBRID XC not implemented in PWscf"

please note the #if !defined(EXX) clause.

this is a preprocessor directive, requiring you to compile the entire source
with -DEXX to include support for exact exchange. thus regular default
executables (which do not have this set) will give you the error, but properly
compiled ones won't.

cheers,
    axel.

> Thanks for clarification.
>
> --
> Sincerely,
> Jun
>
>
>
>
>
>
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>



-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com  http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.