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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/tools/ga-5-2/pario/dra/dra.fh
 
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!****************** Fortran header file for Disk Arrays *****************
 
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#include  "chemio.h"
 
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#define   DRA_RW ELIO_RW
 
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#define   DRA_R  ELIO_R
 
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#define   DRA_W  ELIO_W
 
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          Integer           DRA_REQ_INVALID
 
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          parameter        (DRA_REQ_INVALID = -333)
 
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          Integer           DRA_CREATE
 
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          Integer           NDRA_CREATE
 
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          Integer           NDRA_CREATE_CONFIG
 
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          Integer           DRA_OPEN
 
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          Integer           DRA_INQUIRE
 
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          Integer           NDRA_INQUIRE
 
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          Integer           DRA_INIT
 
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          Integer           DRA_CLOSE
 
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          Integer           DRA_DELETE
 
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          Integer           DRA_WRITE
 
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          Integer           NDRA_WRITE
 
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          Integer           DRA_READ
 
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          Integer           NDRA_READ
 
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          Integer           DRA_WRITE_SECTION
 
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          Integer           NDRA_WRITE_SECTION
 
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          Integer           DRA_READ_SECTION
 
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          Integer           NDRA_READ_SECTION
 
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          Integer           DRA_PROBE
 
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          Integer           DRA_SET_DEBUG
 
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          Integer           DRA_WAIT
 
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          Integer           DRA_TERMINATE  
 
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          External          DRA_CREATE
 
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          External          NDRA_CREATE
 
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          External          NDRA_CREATE_CONFIG
 
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          External          DRA_OPEN
 
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          External          DRA_INQUIRE
 
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          External          NDRA_INQUIRE
 
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          External          DRA_INIT
 
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          External          DRA_CLOSE
 
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          External          DRA_DELETE
 
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          External          DRA_WRITE
 
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          External          NDRA_WRITE
 
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          External          DRA_READ
 
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          External          NDRA_READ
 
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          External          DRA_WRITE_SECTION
 
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          External          NDRA_WRITE_SECTION
 
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          External          DRA_READ_SECTION
 
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          External          NDRA_READ_SECTION
 
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          External          DRA_PROBE
 
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          External          DRA_SET_DEBUG
 
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          External          DRA_WAIT
 
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          External          DRA_TERMINATE
 
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          External          DRA_FLICK
 
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