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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
http://bugs.debian.org/696361
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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src/config/sngl2dbl.pl
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#
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# $Id: sngl2dbl.pl 21538 2011-11-16 22:56:50Z d3p852 $
 
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# $Id: sngl2dbl.pl 23137 2012-11-21 18:53:47Z d3y133 $
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#
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#
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# perl script to do transliteration from "single" values to "double" values
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#           P.O. Box 999
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#           Richland, WA 99352-0999
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#
 
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sub copy_case() {   # Take case from "from" and apply it to "to" and return that new string
 
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    my ($from, $to) = @_;
 
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    my ($lf, $lt) = map length, @_;
 
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    if ($lt < $lf) { $from = substr $from, 0, $lt }
 
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    else { $from .= substr $to, $lf }
 
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    return uc $to | ($from ^ uc $from);
 
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}
 
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$debug = 0;
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@from = ();
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@to   = ();
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            {
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                if (/$from[$compare]/i){
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                    $froom = index(uc $_,uc $from[$compare]); # Find where the string starts ie the "from"
 
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                    $toot = &copy_case(substr($_,$froom),$to[$compare]) ; # Generate a "to" that matches the case
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                    if (/^[ ]{5}[^\s]/) {
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                        s/([ ]{5}.)$from[$compare](\W{1})/$1$to[$compare]$2/gi ;
 
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                        s/([ ]{5}.)$from[$compare](\W{1})/$1${toot}$2/gi ;
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                    }
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                    if (/^[ \d]/){
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                        s/(\W{1})$from[$compare](\W{1})/$1$to[$compare]$2/gi ;
 
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                        s/(\W{1})$from[$compare](\W{1})/$1${toot}$2/gi ;
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                    }
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                }
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            }