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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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Lines of Context:
src/tce/ccsd_energy_loc.F
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      double precision residual
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      logical nodezero
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      integer dummy
 
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      integer unitn
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      character*255 filename
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c
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      nodezero=(ga_nodeid().eq.0)
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     2               k_t1_offset,k_t2_offset,k_v2_offset,
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     3               size_t1,size_t2,d_c2,iter)
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           call deletefile(d_c2)
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           call ccsd_t2(d_f1,d_r2,k_t1_local,d_t2,d_v2,
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     1                  k_f1_offset,k_t2_offset,
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     2               k_t1_offset,k_t2_offset,k_v2_offset,size_t2)
 
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ccx           call ccsd_t2(d_f1,d_r2,k_t1_local,d_t2,d_v2,
 
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ccx     1                  k_f1_offset,k_t2_offset,
 
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ccx     2               k_t1_offset,k_t2_offset,k_v2_offset,size_t2)
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           else
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           call ccsd_t2(d_f1,d_r2,k_t1_local,d_t2,d_v2,
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     1                  k_f1_offset,k_t2_offset,
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        call deletefile(d_e)
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        if (nodezero) call util_flush(LuOut)
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      enddo
 
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c
 
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          call util_file_name('t1amp',.false.,.false.,filename)
 
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          unitn=79
 
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          call write_tensor(filename,d_t1,size_t1,unitn)
 
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          call util_file_name('t2amp',.false.,.false.,filename)
 
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          unitn=80
 
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          call write_tensor(filename,d_t2,size_t2,unitn)
 
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          call ga_sync()
 
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c
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      call errquit('ccsd_energy_loc: maxiter exceeded',iter,CALC_ERR)
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      return
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 9020 format(1x,'Cpu & wall time / sec',2f15.1)
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     4     ' Correlation     Cpu    Wall    V2*C2',/
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     5  1x,'----------------------------',
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     6     '-------------------------------------')
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 9051 format(/,1x,A)
 
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 9051 format(A)
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 9052 format(A,' iterations',/,
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     1  1x,'----------------------------',
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     2     '-----------------------------',/
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 9700 format(1x,'Skipping CCSD altogether')
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      end
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c $Id: ccsd_energy_loc.F 21362 2011-11-02 17:54:22Z kowalski $
 
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c $Id: ccsd_energy_loc.F 23793 2013-03-15 21:09:54Z kowalski $