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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/nwpw/pspw/lcao/lcao_wvfnc.F
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*
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* $Id: lcao_wvfnc.F,v 1.25 2008-12-15 21:12:46 bylaska Exp $
 
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* $Id: lcao_wvfnc.F 19821 2010-12-14 07:46:49Z d3y133 $
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*
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      logical function lcao_wvfnc(oprint_in,it_max,
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     >                      wavefunction_filename,
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#include "errquit.fh"
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      logical oprint_in
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      integer it_max
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      character*30 wavefunction_filename
 
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      character*50 wavefunction_filename
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      integer      version
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      integer      ngrid(3)
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      real*8       unita(3,3)
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      real*8  Etotal,Eorbs,Ehart,Eexc,Eion,EV,de,olde,pxc
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      real*8  cpu1,cpu2,cpu3,cpu4,cpu5,t1,t2,t3,t4,av
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      real*8  scal1,scal2,dv
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      character*30 filename
 
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      character*50 filename
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*     **** external functions ****
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      logical     psp_semicore,aorbs_init,aorbs_readall
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      external     control_boundry
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      integer      control_excited_ne
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      character*30 control_input_epsi
 
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      character*50 control_input_epsi
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      external     control_excited_ne
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      external     control_input_epsi
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      Etotal = 0.0d0
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      oprint = oprint_in
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      call Parallel_taskid(taskid)
 
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      if ((taskid.eq.MASTER).and.oprint) call current_second(cpu1)
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      call Parallel_taskid(taskid)
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      call D3dB_n2ft3d(1,n2ft3d)
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      call Pack_npack(1,npack1)
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*     ********************************
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*     **** generate phaze factors ****
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*     ********************************
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      call phafac()
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      if (psp_semicore(0)) call semicore_density_update()
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*     **** get ewald energy ****
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      Eion = 0.0d0
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      if (control_version().eq.3) Eion = ewald_e()
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      if (control_version().eq.4) Eion = ion_ion_e()
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*     **********************************
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*     **** initialize lcao matrices ****
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*     **********************************