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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/NWints/texas/texas_lpar.fh
 
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c dimensions for logical matrices in TWELINT :
 
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c
 
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c up to ff,ff :
 
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c     parameter (lpar1=14,lpar2= 455,lpar3= 364,lpar4=5,lpar5=13)
 
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c up to gg,gg :
 
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c     parameter (lpar1=18,lpar2= 969,lpar3= 816,lpar4=6,lpar5=17)
 
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c up to hh,hh :
 
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c     parameter (lpar1=22,lpar2=1771,lpar3=1540,lpar4=7,lpar5=21)
 
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c up to ii,ii :
 
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c     parameter (lpar1=26,lpar2=2925,lpar3=2600,lpar4=8,lpar5=25)
 
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cxx
 
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      integer lpar1,lpar2,lpar3,lpar4,lpar5
 
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      integer ndege,len,lensm
 
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      integer nfu,icoor,icool,ifrst,ilast,nia,nmxyz,npxyz
 
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      double precision hnia
 
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      parameter (lpar1=30,lpar2=4495,lpar3=4060,lpar4=9,lpar5=29)
 
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      common /logicd/ hnia(3,lpar2)
 
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      common /logic1/ ndege(lpar4)
 
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      common /logic2/ len(lpar4)
 
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      common /logic3/ lensm(lpar5)
 
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c
 
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      common /logic4/ nfu(lpar1)
 
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      common /logic5/ icoor(lpar2)
 
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      common /logic6/ icool(lpar2)
 
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      common /logic7/ ifrst(lpar2)
 
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      common /logic8/ ilast(lpar2)
 
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      common /logic9/ nia(3,lpar2)
 
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      common /logic10/ nmxyz(3,lpar2)
 
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      common /logic11/ npxyz(3,lpar3)
 
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