[Pw_forum] hybrid xc implemented in QE?

[Jun Liu]

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
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