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Viewing changes to src/nwdft/scf_dft_cg/dft_roks_hessv.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.

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Lines of Context:
src/nwdft/scf_dft_cg/dft_roks_hessv.F
 
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      subroutine dft_roks_hessv( acc, g_x, g_ax )
 
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      implicit none
 
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#include "errquit.fh"
 
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#include "crohf.fh"
 
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#include "cscf.fh"
 
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c     
 
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c     $Id: dft_roks_hessv.F 21176 2011-10-10 06:35:49Z d3y133 $
 
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c
 
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      integer g_x, g_ax
 
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      double precision acc
 
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c     
 
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      integer gtype,grow,gcol,growp,gcolp
 
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c     
 
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c     Check
 
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c     
 
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      if (crohf_init_flag.ne.1)
 
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     $  call errquit('dft_roks_hessv: ROKS internal block invalid',0,
 
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     &       UNKNOWN_ERR)
 
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      call ga_inquire(g_x,gtype,grow,gcol)
 
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      if (grow.ne.crohf_vlen)
 
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     $  call errquit('dft_roks_hessv: invalid vector length',0,
 
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     &       UNKNOWN_ERR)
 
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      call ga_inquire(g_ax,gtype,growp,gcolp)
 
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      if (growp.ne.crohf_vlen)
 
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     $  call errquit('dft_roks_hessv: invalid vector length',0,
 
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     &       UNKNOWN_ERR)
 
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      if (gcol.ne.gcolp)
 
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     $  call errquit('dft_roks_hessv: invalid no. of vectors',0,
 
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     &       UNKNOWN_ERR)
 
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c     
 
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c     Call internal routine
 
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c     
 
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      call dft_roks_hessv_xx( basis, geom, nbf, nmo,
 
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     $     nclosed, nopen,
 
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     $     pflg, g_movecs, oskel, 
 
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     $     crohf_g_fcv, crohf_g_fpv, crohf_g_fcp,
 
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     $     acc, lshift, g_x, g_ax )
 
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c
 
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c     Zap numbers much smaller than acc to ensure hard zeroes 
 
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c     remain unpolluted ... cannot use a threshold larger than the
 
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c     integral accuracy since can break symmetry in non-abelian groups
 
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c     Also must ensure that the threshold tends to zero to permit
 
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c     tight convergence.
 
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c
 
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      call ga_screen(g_ax, min(acc*acc,acc*0.01d0,1d-12))
 
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c
 
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      end