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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/nwpw/nwpwlib/utilities/paw_utilities/nwpw_xc.F
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c $Id: nwpw_xc.F 21510 2011-11-11 19:59:08Z bylaska $
 
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c $Id: nwpw_xc.F 23644 2013-02-27 02:16:08Z bylaska $
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*     *********************************
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*     *                               *
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     >                  paw_rho2_ps_prime(2),paw_rho2_ps_prime(1))
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      end if
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      if (.not.ok)
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     > call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     > call errquit("nwpw_xc_init: error allocating work arrays",
 
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     >               1,MA_ERR)
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c      call nwpw_init_gntxc(mult_l_max)
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c      if ((gga.ge.10).and.(mult_l_max.ge.1)) then
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     >     MA_alloc_get(mt_int,nkatm,"shift_rholm",
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     >                  shift_rholm(2),shift_rholm(1))
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      if (.not.ok)
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     > call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     > call errquit("nwpw_xc_init: error allocating work arrays",2,0)
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      nsize = 0
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      do ia=1,nkatm
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     >     MA_alloc_get(mt_dbl,nsize,"coeff_rholm",
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     >                 coeff_rholm(2),coeff_rholm(1))
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      if (.not.ok)
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     > call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     > call errquit("nwpw_xc_init: error allocating work arrays",3,0)
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      nsize = 0
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      do ia=1,nkatm
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     >        MA_alloc_get(mt_int,nkatm,"shift_2rholm",
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     >                  shift_2rholm(2),shift_2rholm(1))
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         if (.not.ok)
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     >    call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     >    call errquit("nwpw_xc_init: error allocating work arrays",4,0)
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         nsize = 0
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         do ia=1,nkatm
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     >        MA_alloc_get(mt_dbl,nsize,"coeff_2rholm",
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     >                     coeff_2rholm(2),coeff_2rholm(1))
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         if (.not.ok)
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     >    call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     >    call errquit("nwpw_xc_init: error allocating work arrays",5,0)
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         nsize = 0
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     >        MA_alloc_get(mt_int,nkatm,"shift_3rholm",
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     >                  shift_3rholm(2),shift_3rholm(1))
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         if (.not.ok)
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     >    call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     >    call errquit("nwpw_xc_init: error allocating work arrays",6,0)
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         nsize = 0
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         do ia=1,nkatm
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     >        MA_alloc_get(mt_dbl,nsize,"coeff_3rholm",
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     >                     coeff_3rholm(2),coeff_3rholm(1))
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         if (.not.ok)
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     >    call errquit("nwpw_xc_init: error allocating work arrays",0,0)
 
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     >    call errquit("nwpw_xc_init: error allocating work arrays",7,0)
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         nsize = 0
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         do ia=1,nkatm
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      n1(2) = ne(1)+1
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      n2(1) = ne(1)
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      n2(2) = ne(1)+ne(2)
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      scal = 1.0d0/dsqrt(lattice_omega())
 
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      !scal = 1.0d0/dsqrt(lattice_omega())
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*     ***init to zero***
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      do i=1,nindx
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         jprj  = jprj_rholm(i)
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         bi    = bi_rholm(i)
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         bj    = bj_rholm(i)
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         coeff = coeff_rholm(i)*scal
 
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         !coeff = coeff_rholm(i)*scal
 
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         coeff = coeff_rholm(i)
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         do ms=1,ispin
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            if (ne(ms).gt.0) then
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               do n=n1(ms),n2(ms)