[QE-users] [SPAM]

[Fabrizio Ferrari Ruffino]

Dear Roman,
I suggest you to switch to a more recent version of QE (7.1 is the latest) since there have been major changes in the XC part of QE starting from v6.8. Now all the XC related routines (except vdW) are in a separate library, XClib.
The hybrid functionals, as all the others, are computed in the xc driver routines (in qe_drivers_lda/gga.f90), which call the functional routines (in qe_funct_exch_lda_lsda/gga.f90) and combine the output with the exx_fraction parameter.
The routines to set the exx_fraction are in dft_setting_routines.f90 (documentation is synthetic but present).
You can also use hybrid functionals from libxc. In that case the exx_fraction is enforced in the 'xclib_init_libxc' routine.

Cheers,
Fabrizio
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Роман Воронков <kesius at yandex.ru>
Sent: Monday, July 25, 2022 10:27 PM
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] [SPAM]

Dear all,

I'd like to perform some calculations with customized xc functionals. I've already found source files containing lda/gga functionals, but I can't find where hybrid functionals calculation subroutines are stored. Could you please help me in this search? I'm currently using 6.6 version of the code but hints for other versions are also very welcome.

All the best,
Dr. Roman Voronkov
P.N. Lebedev Physical Institute of RAS
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220726/7af5dd5d/attachment.html>