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,
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.
P.N. Lebedev Physical Institute of RAS
P.S. Forgot to specify letter subject, sorry.
26.07.2022, 14:36, "Fabrizio Ferrari Ruffino" <[email protected]>:
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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