On Wed, 10 Nov 2010 15:03:33 +0100, Paolo Giannozzi <giannozz at democritos.it> wrote: >> I am interested in getting a feel for what would be needed to >> implement the third derivatives with GGA into the code > > a sizable amount of algebra and some coding. See PH/setup_dgc.f90 > and PH/dgradcorr.f90 for derivatives of the XC functional
A PhD student here (T Wassman) has been implementing it for a few months now, he is currently testing it. It will be ready sooner or later, but don't hold your breath. If you want to get a feel, you can contact him directly (I'm not sure he's following this mailing list) he is Tobias.Wassmann at impmc.upmc.fr. cheers -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/