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Viewing changes to src/nwdft/lr_tddft/tddft_init.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/lr_tddft/tddft_init.F
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     3  lhf,ldft,lhybrid,lhasdft,lhashf,
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     4  tda,singlet,triplet,nroots,maxvecs,tol2e,thresh,
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     5  maxiter,target,targetsym,symmetry,algorithm,g_movecs,
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     6  l_evl,k_evl,l_occ,k_occ,l_irs,k_irs,mult)
 
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     6  l_evl,k_evl,l_occ,k_occ,l_irs,k_irs,mult,lecut,ecut,diff_max)
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c
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c $Id: tddft_init.F,v 1.13 2004-10-27 21:18:42 edo Exp $
 
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c $Id: tddft_init.F 19696 2010-10-29 16:53:42Z d3y133 $
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c
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c Set various parameters for TDDFT calculations, which are
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c passed as arguments to tddft_init.  Most are read from
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      integer itol2e
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      logical nodezero
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      logical dummy
 
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      logical lecut
 
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      double precision ecut
 
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      double precision diff_max
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c
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      logical int_normalize
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      external int_normalize
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C       if (.not.rtdb_cput(rtdb,'tddft:vector',1,vector))
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C    1  call errquit('tddft_init: failed to write vector',0, RTDB_ERR)
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C     endif
 
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c
 
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c --------------------------------------------
 
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c Get the energy cutoff on the occupied states
 
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c --------------------------------------------
 
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      if (.not.rtdb_get(rtdb,'tddft:lecut',mt_log,1,lecut))
 
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     &   lecut = .false.
 
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      if (.not.rtdb_get(rtdb,'tddft:ecut',mt_dbl,1,ecut)) then
 
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         ecut  = 0.d0
 
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         lecut = .false.
 
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      end if
 
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      if (.not.rtdb_get(rtdb,'tddft:diff_max',mt_dbl,1,diff_max))
 
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     &   diff_max = 100000.d0
 
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c
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c ----------------------
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c 2-e integral tolerance
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c ----------------------