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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/nwdft/lr_tddft/tddft_fold.F
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     4  maxvecs,
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     5  nresiduals,algorithm)
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c
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c $Id: tddft_fold.F 19899 2011-01-28 06:50:02Z d3y133 $
 
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c $Id: tddft_fold.F 24037 2013-04-11 21:10:58Z bert $
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c
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c Calculate linear combinations of (trial or product) vectors.
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c The vectors are returned in g_residuals_1 and g_residuals_2.
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      integer iproc
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      integer ilo,ihi,jlo,jhi
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      integer dummy,request
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      double precision ecut,evl_diff
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      logical lecut
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      double precision diff_max
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c
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      iproc=ga_nodeid()
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      nodezero=(ga_nodeid().eq.0)
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          do n=1,min(nresiduals,ntrials)
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            do m=1,ntrials
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              if ((algorithm.eq.1).or.(algorithm.eq.2)) then
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                call ga_add_patch(apbvec(m,n),g_prod_p(i),1,nov(i),m,m,
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     1                             1.0d0,g_residuals_1(i),1,nov(i),n,n,
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     2                                   g_residuals_1(i),1,nov(i),n,n)
 
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                call tga_add(apbvec(m,n),g_prod_p(i),g_residuals_1(i),
 
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     &               m,n,1)
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              else
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                dummy=dra_read_section(.false.,
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     1            g_buffer1(i),1,nov(i),1,1,
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     2            d_prod_p(i),1,nov(i),m,m,request)
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                dummy=dra_wait(request)
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                call ga_add_patch(apbvec(m,n),g_buffer1(i),1,nov(i),1,1,
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     1                              1.0d0,g_residuals_1(i),1,nov(i),n,n,
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     2                                    g_residuals_1(i),1,nov(i),n,n)
 
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                call tga_add(apbvec(m,n),g_buffer1(i),g_residuals_1(i),
 
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     &               1,n,1)
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              endif
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            enddo ! m=1,ntrials
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          enddo ! n=1,min(nresiduals,ntrials)
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          do n=1,min(nresiduals,ntrials)
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            do m=1,ntrials
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              if ((algorithm.eq.1).or.(algorithm.eq.2)) then
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                call ga_add_patch(apbvec(m,n),g_prod_p(i),1,nov(i),m,m,
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     1                             1.0d0,g_residuals_1(i),1,nov(i),n,n,
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     2                                   g_residuals_1(i),1,nov(i),n,n)
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                call ga_add_patch(ambvec(m,n),g_prod_m(i),1,nov(i),m,m,
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     1                             1.0d0,g_residuals_2(i),1,nov(i),n,n,
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     2                                   g_residuals_2(i),1,nov(i),n,n)
 
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                call tga_add(apbvec(m,n),g_prod_p(i),g_residuals_1(i),
 
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     &               m,n,1)
 
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                call tga_add(ambvec(m,n),g_prod_m(i),g_residuals_2(i),
 
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     &               m,n,1)
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              else
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                dummy=dra_read_section(.false.,
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     1            g_buffer1(i),1,nov(i),1,1,
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     2            d_prod_p(i),1,nov(i),m,m,request)
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                dummy=dra_wait(request)
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                call ga_add_patch(apbvec(m,n),g_buffer1(i),1,nov(i),1,1,
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     1                              1.0d0,g_residuals_1(i),1,nov(i),n,n,
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     2                                    g_residuals_1(i),1,nov(i),n,n)
 
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                call tga_add(apbvec(m,n),g_buffer1(i),g_residuals_1(i),
 
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     &               1,n,1)
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                dummy=dra_read_section(.false.,
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     1            g_buffer1(i),1,nov(i),1,1,
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     2            d_prod_m(i),1,nov(i),m,m,request)
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                dummy=dra_wait(request)
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                call ga_add_patch(ambvec(m,n),g_buffer1(i),1,nov(i),1,1,
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     1                              1.0d0,g_residuals_2(i),1,nov(i),n,n,
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     2                                    g_residuals_2(i),1,nov(i),n,n)
 
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                call tga_add(ambvec(m,n),g_buffer1(i),g_residuals_2(i),
 
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     &               1,n,1)
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              endif
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            enddo ! m=1,ntrials
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          enddo ! n=1,min(nresiduals,ntrials)