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  • 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.

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Lines of Context:
src/nwdft/dftgrad/dftg_gridv0b.F
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     &     cetobfr, tau, dttau, kske, Mmat, Mmat2,
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     &     ldbw, fact, dtype, nconstr)  ! Qin
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c      
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c     $Id: dftg_gridv0b.F,v 1.39 2008-08-14 06:31:58 niri Exp $
 
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c     $Id: dftg_gridv0b.F 21003 2011-08-18 18:00:55Z d3y133 $
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c     
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      implicit none
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#include "errquit.fh"
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c           points in sampling set.  iniz is a mapping array.
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c           currently set up only for cartesian (6d) sets
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c         
 
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      iDmat = 0
 
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      ichi_ao = 0
 
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      idelchi_ao = 0
 
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      iheschi_ao = 0
 
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      id3chi_ao = 0
 
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      i_ccdel = 0
 
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      k_Acof2 = 0
 
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      k_Ccof2 = 0
 
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      k_Mcof2 = 0
 
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c
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      Ex=0
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      Ec=0
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      if (der3chi) then
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c     
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               if (do_force) then
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c 
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                  if(grad) then
 
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                  if (grad) then
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                     if (.not. MA_Push_Get(MT_Dbl, nqpts*mbf_ao*ipol, 
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     &                    'gradchi_ao2', l_ccdel,i_ccdel))call errquit
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     &                    (' exit dftggridv0b: insuff stack',9, 0)
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                  endif
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               if (odftps) call pstat_on(ps_qv0b)
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               call dftg_quadv0_b(ictr_buf, ldew, AO_bas_han, ipol,
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     &                            grad, kske, nbf_ao, mbf_ao, natoms, 
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     &                            nqpts,
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     &                            dbl_mb(ichi_ao), dbl_mb(idelchi_ao ),
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     &                            dbl_mb(iheschi_ao), Amat, Cmat, Mmat,
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     &                            dbl_mb(i_ccdel),
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     &                            ibf_ao, iniz, ifin, cetobfr,
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     &                            ppp, ff, 
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     &                            zzz, hh, iga_dens, force,
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     &                            oactive)
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               if (odftps) call pstat_off(ps_qv0b)
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                 if(grad) then
 
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                  if (odftps) call pstat_on(ps_qv0b)
 
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                  call dftg_quadv0_b(ictr_buf, ldew, AO_bas_han, ipol,
 
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     &                               grad, kske, nbf_ao, mbf_ao, natoms,
 
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     &                               nqpts,
 
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     &                               dbl_mb(ichi_ao),dbl_mb(idelchi_ao),
 
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     &                               dbl_mb(iheschi_ao),Amat,Cmat,Mmat,
 
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     &                               dbl_mb(i_ccdel),
 
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     &                               ibf_ao, iniz, ifin, cetobfr,
 
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     &                               ppp, ff, 
 
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     &                               zzz, hh, iga_dens, force,
 
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     &                               oactive)
 
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                 if (odftps) call pstat_off(ps_qv0b)
 
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                 if (grad) then
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                    if (.not.ma_pop_stack(l_ccdel))
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     &                   call errquit('dftggv0b: pop stack ',1,0)
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                    endif
 
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     &                 call errquit('dftggv0b: pop stack ',1,0)
 
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                 endif
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c
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               else if (do_hess) then
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c
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                  if (.not.MA_push_get(MT_DBL, ipol*nqpts*3,
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     &                 'Acof2', l_Acof2, k_Acof2)) call
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     &                 errquit('dftg_gridv0b: cannot allocate Acof2',1,
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     &       MA_ERR)
 
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     &                         MA_ERR)
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                  if (grad) then
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                     if (.not.MA_push_get(MT_DBL, ipol*9*nqpts, 'CCof2',
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     &                    l_Ccof2, k_Ccof2)) call
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     &                    errquit('dftg_gridv0b: cant alloc Ccof2',1,
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     &       MA_ERR)
 
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     &                            MA_ERR)
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                  endif
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                  if (kske) then
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                     if (.not.MA_push_get(MT_DBL, ipol*3*nqpts, 'MCof2',
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     &                    l_Mcof2, k_Mcof2)) call
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     &                    errquit('dftg_gridv0b: cant alloc Mcof2',1,
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     &       MA_ERR)
 
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     &                            MA_ERR)
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                  end if
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c
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                  call xc_d2expl(tol_rho, 
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                  endif
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                  if (.not.ma_pop_stack(l_Acof2))
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     &                 call errquit('dftg_gridv0b: cannot pop Acof2',0,
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     &       MA_ERR)
 
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     &                              MA_ERR)
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c
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               else if (do_cpks_r) then
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c