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Viewing changes to src/nwpw/libraryps/paw_default/Cr

  • 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/libraryps/paw_default/Cr
 
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Comment: 
 
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Comment: PAW basis set generation file for Chromium
 
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[psp_type] 4
 
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<atom_charge> 24.0 
 
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<orbitals>
 
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4  2   0.0   0.5
 
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<paw_basis>
 
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4  1   1.8
 
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4  2   1.8
 
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<ref_potential_matching_radius> 2.0
 
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<ref_potential_at_zero> -3.5
 
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<compensation_charge_radius> 2.0
 
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<nodal_constraint> on
 
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<projector_method> blochl
 
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<grid>
 
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45.0 3001 0.0003
 
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<sscattering_test>
 
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1  -2.5  0.5  1.8 300
 
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0  -2.5  0.5  1.8 300
 
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2  -2.5  0.5  1.8 100