[Pw_forum] hybrid xc implemented in QE?

[giuseppe.mattioli at mlib.ism.cnr.it]

Dear Jun Liu
Please read the
$ yourQE/examples/EXX_example/README file

Giuseppe


Giuseppe Mattioli
ISM-CNR
Italy

Quoting Jun Liu <jun.physics at gmail.com>:

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