[QE-users] [SPAM] Re: [SPAM]

[Fabrizio Ferrari Ruffino]

That is done (both calculation and exx_fraction mutiplication) in the module exx in the file PW/src/exx.f90. There are different routines for different cases (Gamma, k-point, gpu-doubles, etc) and, as before, documentation is synthetic but present.

Cheers,
Fabrizio

CNR IOM
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Роман Воронков <kesius at yandex.ru>
Sent: Wednesday, July 27, 2022 11:26 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] [SPAM] Re: [SPAM]

Dear Fabrizio,

Many thanks for your help. Could you please also tell me where I can find routine calculating exact exchange and where it is multiplied by exx_fraction?

All the best,
Dr. Roman Voronkov
P.N. Lebedev Physical Institute of RAS

P.S. Forgot to specify letter subject, sorry.

26.07.2022, 14:36, "Fabrizio Ferrari Ruffino" <faferrar at sissa.it>:
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

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