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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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src/smd/graveyard/smd-serial/shll_qnch.f
 
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c $Id: shll_qnch.f 19707 2010-10-29 17:59:36Z d3y133 $
 
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      SUBROUTINE shll_qnch(ntshel)
 
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      implicit none
 
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      include 'p_input.inc'
 
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      include 'p_array.inc'
 
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      include 'p_const.inc'
 
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      include 'cm_atom.inc'
 
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      include 'cm_temp.inc'
 
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      include 'cm_shel.inc'
 
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      integer i,iatm1,iatm2,iatma,iatmb
 
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      integer ntshel
 
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      real*8 cske,rmu,vij,xscale
 
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      real*8 tmx,tmy,tmz
 
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      dimension vij(mxshel2,3)
 
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      cske=boltzmann*temp*1.d-4
 
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      do i=1,ntshel
 
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       iatm1=shllist(i,1)
 
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       iatm2=shllist(i,2)
 
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       iatma=atmtype(iatm1)
 
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       iatmb=atmtype(iatm2)
 
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       rmu=(typmass(iatma)*typmass(iatmb))/
 
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     $     (typmass(iatma)+typmass(iatmb))
 
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       vij(i,1)=vvv(iatm2,1)-vvv(iatm1,1)
 
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       vij(i,2)=vvv(iatm2,2)-vvv(iatm1,2)
 
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       vij(i,3)=vvv(iatm2,3)-vvv(iatm1,3)
 
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       xscale=sqrt(cske/(rmu*(vij(i,1)**2+vij(i,2)**2+vij(i,3)**2)))
 
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       tmx=typmass(iatma)*vvv(iatm1,1)+typmass(iatmb)*vvv(iatm2,1)
 
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       tmy=typmass(iatma)*vvv(iatm1,2)+typmass(iatmb)*vvv(iatm2,2)
 
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       tmz=typmass(iatma)*vvv(iatm1,3)+typmass(iatmb)*vvv(iatm2,3)
 
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       vvv(iatm1,1)=tmx/(typmass(iatma)+typmass(iatmb))
 
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     $             -xscale*rmu*vij(i,1)/typmass(iatma)
 
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       vvv(iatm2,1)=tmx/(typmass(iatma)+typmass(iatmb))
 
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     $             +xscale*rmu*vij(i,1)/typmass(iatmb)
 
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       vvv(iatm1,2)=tmy/(typmass(iatma)+typmass(iatmb))
 
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     $             -xscale*rmu*vij(i,2)/typmass(iatma)
 
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       vvv(iatm2,2)=tmy/(typmass(iatma)+typmass(iatmb))
 
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     $             +xscale*rmu*vij(i,2)/typmass(iatmb)
 
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       vvv(iatm1,3)=tmz/(typmass(iatma)+typmass(iatmb))
 
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     $             -xscale*rmu*vij(i,3)/typmass(iatma)
 
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       vvv(iatm2,3)=tmz/(typmass(iatma)+typmass(iatmb))
 
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     $             +xscale*rmu*vij(i,3)/typmass(iatmb)
 
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      enddo
 
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      return
 
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      END