[Octopus-notify] svn commit: r2433 - in trunk: libxc/testsuite src by marques

[octopus-notify at tddft.org]

      Author: marques
        Date: Thu Sep 28 12:06:54 2006
New Revision: 2433
   Changeset: http://www.tddft.org/trac/octopus/changeset/2433

Added:
   trunk/libxc/gga_x_b88.c
   trunk/libxc/testsuite/gga_c_pbe.data
   trunk/libxc/testsuite/gga_x_b88.data
   trunk/libxc/testsuite/gga_x_pbe.data
   trunk/libxc/testsuite/lda_c_pw.data
Modified:
   trunk/libxc/Makefile.am
   trunk/libxc/gga.c
   trunk/libxc/gga_lb.c
   trunk/libxc/gga_pbe.c
   trunk/libxc/testsuite/xc-get_data.c
   trunk/libxc/testsuite/xc-run_regression_test.pl
   trunk/libxc/util.h
   trunk/libxc/xc.h
   trunk/src/libxc.F90
   trunk/src/xc_vxc.F90

Log:
*) Added Becke 88 to libxc. However, this functional is still not called 
from octopus. That will come later.

*) The GGAs are now also tested. The exchange PBE and B88 pass all test 
without problems. The correlation part of the PBE does not, however. The 
differences are small (5th digit or so), so you may relax ;) In any 
case, I believe that the problem is, in fact, the "reference" 
implementation that has an inconsistency in the constants it uses...