Yes, you have to modify the fortran code (a "script" is something different): funct.f90 and functionals.f90, likely (look for occurrencies of__LIBXC). . Currently it is a little but awkward to do that. It will be easier hopefully in the future
Paolo On Sun, Jan 20, 2019 at 7:45 AM ? ?? <[email protected]> wrote: > Dear all, > > > > I’m trying to use QE to perform M05-2x calculation. I know QE is linked > with libxc which contains M05-2X functional. In the QE/modules/funct.f90, > M05-2x is not listed. So do I need to manually change the script of > funct,f90 to enable M05-2X after QE is linked with M05-2X? Are there any > other script that I need to modify? > > > > Thanks A lot for any help > > Jing > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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