[Octopus-notify] svn commit: r2447 - in trunk: libxc/src src by marques

[octopus-notify at tddft.org]

      Author: marques
        Date: Mon Oct  2 23:26:14 2006
New Revision: 2447
   Changeset: http://www.tddft.org/trac/octopus/changeset/2447

Added:
   trunk/libxc/src/gga_c_lyp.c
   trunk/libxc/testsuite/gga_c_lyp.data
Removed:
   trunk/libxc/src/gga_x_b88.c
Modified:
   trunk/libxc/src/Makefile.am
   trunk/libxc/src/gga.c
   trunk/libxc/src/gga_lb.c
   trunk/libxc/src/gga_pbe.c
   trunk/libxc/src/gga_x_b86.c
   trunk/libxc/src/lda.c
   trunk/libxc/src/lda_funcs.c
   trunk/libxc/src/util.h
   trunk/libxc/src/xc.h
   trunk/libxc/src/xc_f.c
   trunk/libxc/testsuite/xc-run_regression_test.pl
   trunk/src/libxc.F90
   trunk/src/xc_functl.F90

Log:
Next iteration of libxc 

*) Merged several functionals (B86, B88, G96 and variants) in one 
routine as they are all of the same form
*) Added a routine family_from_id that simplifies initialization of the 
functionals
*) Added the functionals Gill 96 (anyone heard about this one?) and LYP. 
The LYP functional still has problems when the density is zero in one of 
the spin channels. So, please don't use if until I fix it.
*) Made the corresponding changes on the fortran side. Octopus cannow 
use all the functionals in libxc.