← Back to branch summary

~ubuntu-branches/ubuntu/saucy/nwchem/saucy

« back to all changes in this revision

Viewing changes to src/nwdft/xc/xc_spbe96.F

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/nwdft/xc/xc_spbe96.F
8
8
     &                    nq, ipol, Ec, qwght, ldew, ffunc)     
9
9
#endif
10
10
c
11
 
c$Id: xc_spbe96.F,v 1.0 2009-08-14 15:54:00 swart Exp $
 
11
c$Id: xc_spbe96.F 20247 2011-04-28 18:58:49Z d3y133 $
12
12
c
13
13
      Implicit none
14
14
#include "dft2drv.fh"
181
181
            rho_t(2) = rho(n,2)
182
182
            rho_t(3) = rho(n,3)
183
183
         endif
184
 
         if (dabs(rhoval).le.tol_rho) goto 20
 
184
         if (rhoval.le.tol_rho) goto 20
185
185
         if (ipol.eq.1) then
186
186
            gammaval = delrho(n,1,1)*delrho(n,1,1) +
187
187
     &                 delrho(n,2,1)*delrho(n,2,1) +
403
403
c
404
404
         phi = 0.5d0*((1.0d0+zeta)**(2.0d0/3.0d0)
405
405
     &               +(1.0d0-zeta)**(2.0d0/3.0d0))
406
 
         if (dabs(1.0d0-zeta).lt.tol_rho) then
 
406
         if ((1.0d0-zeta).lt.tol_rho) then
407
407
            dphidzeta = 0.5d0*(2.0d0/3.0d0)*(
408
408
     &             (1.0d0+zeta)**(2.0d0/3.0d0)/(1.0d0+zeta))
409
 
         else if (dabs(1.0d0+zeta).lt.tol_rho) then
 
409
         else if ((1.0d0+zeta).lt.tol_rho) then
410
410
            dphidzeta = 0.5d0*(2.0d0/3.0d0)*(
411
411
     &            -(1.0d0-zeta)**(2.0d0/3.0d0)/(1.0d0-zeta))
412
412
         else
417
417
         dphidna = dphidzeta*dzetadna
418
418
         dphidnb = dphidzeta*dzetadnb
419
419
#ifdef SECOND_DERIV
420
 
         if (dabs(1.0d0-zeta).lt.tol_rho) then
 
420
         if ((1.0d0-zeta).lt.tol_rho) then
421
421
            d2phidzeta2 = -(1.0d0/9.0d0)*(
422
422
     &         (1.0d0+zeta)**(2.0d0/3.0d0)/((1.0d0+zeta)**2))
423
 
         else if (dabs(1.0d0+zeta).lt.tol_rho) then
 
423
         else if ((1.0d0+zeta).lt.tol_rho) then
424
424
            d2phidzeta2 = -(1.0d0/9.0d0)*(
425
425
     &         (1.0d0-zeta)**(2.0d0/3.0d0)/((1.0d0-zeta)**2))
426
426
         else