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Viewing changes to src/smd/graveyard/smd-subgroups/smd_util.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/smd/graveyard/smd-subgroups/smd_util.F
 
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c
 
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c $Id: smd_util.F 19707 2010-10-29 17:59:36Z d3y133 $
 
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c
 
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      SUBROUTINE smd_util_rebox(n,latt,rlatt,aaa)
 
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      implicit none
 
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      integer n
 
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      double precision rlatt(3,3),latt(3,3)
 
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      double precision  aaa(n,3)
 
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c
 
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      integer i
 
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      double precision  ssx,ssy,ssz,xss,yss,zss
 
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      logical oprint
 
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      if(n.eq.1) then
 
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       oprint =.true.
 
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      else
 
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       oprint = .false.
 
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      end if
 
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      oprint = .false.
 
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      do i=1,n
 
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       if(oprint) 
 
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     >          write(*,*) "rebox",aaa(i,1),aaa(i,2),aaa(i,3)
 
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       ssx=(rlatt(1,1)*aaa(i,1)+rlatt(1,2)*aaa(i,2)+rlatt(1,3)*aaa(i,3))
 
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       ssy=(rlatt(2,1)*aaa(i,1)+rlatt(2,2)*aaa(i,2)+rlatt(2,3)*aaa(i,3))
 
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       ssz=(rlatt(3,1)*aaa(i,1)+rlatt(3,2)*aaa(i,2)+rlatt(3,3)*aaa(i,3))
 
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       xss=ssx-nint(ssx)
 
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       yss=ssy-nint(ssy)
 
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       zss=ssz-nint(ssz)
 
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       aaa(i,1)=(latt(1,1)*xss+latt(1,2)*yss+latt(1,3)*zss)
 
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       aaa(i,2)=(latt(2,1)*xss+latt(2,2)*yss+latt(2,3)*zss)
 
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       aaa(i,3)=(latt(3,1)*xss+latt(3,2)*yss+latt(3,3)*zss)
 
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      enddo
 
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      return
 
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      END
 
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      subroutine smd_util_print_force_array(un,na,
 
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     >                           fff)
 
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      implicit none
 
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      integer un
 
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      integer na
 
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      double precision fff(na,3)
 
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c
 
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      integer i
 
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      do i=1,na
 
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         write(un,*) i, fff(i,1),fff(i,2),fff(i,3)
 
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      end do
 
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      return
 
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      end
 
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      subroutine smd_util_print_charge_array(un,na,lo,hi,
 
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     >                           fff)
 
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      implicit none
 
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      integer un
 
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      integer na
 
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      double precision fff(na)
 
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c
 
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      integer i,lo,hi
 
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      do i=lo,hi
 
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         write(un,*) i, fff(i)
 
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      end do
 
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      return
 
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      end