[Pw_forum] exchange correlation subroutine
Giovanni Cantele
Giovanni.Cantele at na.infn.it
Wed Nov 26 17:46:51 CET 2008
meghdad saeedian wrote:
>
>
> Hi every one.
> I want to know, does exchange correlation program packd in the one
> subroutine and where is it?
> Thanks for any comment.
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
I understand you need to know where different XC functionals are coded.
You can start having a look to the following files:
flib/functionals.f90
flib/more_functionals.f90
flib/lsda_functionals.f90
Modules/functionals.f90
Things like that may be (sometimes) easily found by browsing the QE
directory tree and using the "grep" command.
Giovanni
--
Dr. Giovanni Cantele
Coherentia CNR-INFM and Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
Complesso Universitario di Monte S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
Phone: +39 081 676910
Fax: +39 081 676346
E-mail: giovanni.cantele at cnr.it
giovanni.cantele at na.infn.it
Web: http://people.na.infn.it/~cantele
Research Group: http://www.nanomat.unina.it
More information about the Pw_forum
mailing list