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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/diis3/tce_jacobi_ir2.F
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      subroutine tce_jacobi_ir2(d_r2,d_t2,k_t2_offset,omega,
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     1                          shift,damping)
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c
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c $Id: tce_jacobi_ir2.F 19706 2010-10-29 17:52:31Z d3y133 $
 
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c $Id: tce_jacobi_ir2.F 24183 2013-05-03 23:47:08Z edo $
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c
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      implicit none
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#include "global.fh"
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      integer nprocs
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      integer count
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      integer next
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      integer nxtval
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      external nxtval
 
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      integer nxtask
 
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      external nxtask
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      logical noloadbalance
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      logical nodezero         ! True if node 0
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      double precision shift,omega,damping
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     1                ((ioalg.eq.6).and.(.not.fileisga(d_r2))))
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      nprocs = ga_nnodes()
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      count = 0
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      next = nxtval(nprocs)
 
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      next = nxtask(nprocs,1)
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      do p1b = noab+1,noab+nvab
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        do p2b = p1b,noab+nvab
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          do h3b = 1,noab
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                endif
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                endif
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                endif
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                next = nxtval(nprocs)
 
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                next = nxtask(nprocs,1)
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              endif
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              count = count + 1
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            enddo
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          enddo
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        enddo
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      enddo
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      next = nxtval(-nprocs)
 
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      next = nxtask(-nprocs,1)
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      call ga_sync()
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      return
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      end