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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/scf_dft_cg/dft_cg_info.F
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            call cosmo_initialize(rtdb,geom,basis,osome)
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c
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c           Turn cosmo on, we want to run the calculation
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c           Start with gas_phase run
 
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c           Start with gas_phase run unless told otherwise
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c
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            cosmo_last = .true.
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            cosmo_on = .true.
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            cosmo_phase = 1
 
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            if(.not.rtdb_get(rtdb,'cosmo_phase',mt_int,1,cosmo_phase))
 
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     >         cosmo_phase = 1
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         endif
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      endif
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      oinitialized = .true.
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c
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      if ( rtdb_get(rtdb,'slv:cosmo',mt_log,1,cosmo_on)) then
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         if(cosmo_on) then
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           call cosmo_tidy()
 
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           call cosmo_tidy(rtdb)
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           cosmo_on = .false.
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           cosmo_phase = 1
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         endif
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      endif
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c
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      end
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c $Id: dft_cg_info.F 21176 2011-10-10 06:35:49Z d3y133 $
 
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c $Id: dft_cg_info.F 23560 2013-02-11 21:34:23Z d3y133 $