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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/tce/cis/cis_xdiagon.F
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      subroutine cis_xdiagon(size_x1,k_x1_offset,d_r1,omega,residual)
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c
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c $Id: cis_xdiagon.F 19706 2010-10-29 17:52:31Z d3y133 $
 
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c $Id: cis_xdiagon.F 24043 2013-04-11 22:17:41Z bhas990 $
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c
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c     Form a subspace matrix and diagonalize
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c
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c
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      cpu = - util_cpusec()
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      wall = - util_wallsec()
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      call tce_dgeev('n','v',nxtrials,dbl_mb(k_hbar),nxtrials,
 
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c      call tce_dgeev('n','v',nxtrials,dbl_mb(k_hbar),nxtrials,
 
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      call util_dgeev('n','v',nxtrials,dbl_mb(k_hbar),nxtrials,
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     1  omega,dbl_mb(k_ei),dbl_mb(k_vl),1,dbl_mb(k_vr),nxtrials,
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     2  dbl_mb(k_wk),4*nxtrials,info)
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      if (info.ne.0) call errquit('tce_eom_xdiagon: dgeev failed',info,