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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/cpmd_properties.F
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c     $Id: cpmd_properties.F 19707 2010-10-29 17:59:36Z d3y133 $
 
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c     $Id: cpmd_properties.F 23043 2012-10-31 15:50:37Z bylaska $
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*     *********************************
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      integer rtdb
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#include "rtdb.fh"
 
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#include "mafdecls.fh"
 
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#include "stdio.fh"
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#include "errquit.fh"
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*     **** local variables ****
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      logical value
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      character*50 filename
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      character*255 full_filename
 
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      integer MASTER,taskid
 
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      parameter (MASTER=0)
 
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      logical value,doit,oprint
 
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      character*80 filename
 
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      character*255 full_filename,full_filename2
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*     **** external functions ****
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      logical  control_Fei
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      external control_Fei
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      call Parallel_taskid(taskid)
 
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      oprint = (taskid.eq.MASTER)
 
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      if (.not.rtdb_get(rtdb,'nwpw:cpmd_properties',mt_log,1,doit))
 
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     >   doit = .false.
 
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      if (oprint) then
 
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         write(luout,*) 
 
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         write(luout,*) "================================"
 
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         write(luout,*) "==== CPMD Property Analysis ===="
 
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         write(luout,*) "================================"
 
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         if (doit) then
 
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            write(luout,*) 
 
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            write(luout,*) "CPMD property analysis is on. ",
 
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     >         "To turn analysis off set cpmd_properties, i.e."
 
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            write(luout,*) "nwpw"
 
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            write(luout,*) "   cpmd_properties off"
 
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            write(luout,*) "end"
 
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            write(luout,*)
 
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         else
 
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            write(luout,*)
 
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            write(luout,*) "CPMD property analysis is off. ",
 
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     >         "To turn analysis on set cpmd_properties, i.e."
 
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            write(luout,*) "nwpw"
 
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            write(luout,*) "   cpmd_properties on"
 
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            write(luout,*) "end"
 
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            write(luout,*)
 
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         end if
 
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      end if
 
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      if (doit) then
 
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      if (.not.rtdb_cget(rtdb,'cpmd:ion_motion_filename',1,filename))
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     >  call util_file_prefix('ion_motion',filename)
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      call util_file_name_noprefix(filename,.false.,
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     >                             .false.,
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     >                    full_filename)
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     >    call util_file_prefix('ion_motion',filename)
 
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      call util_file_name_noprefix(filename,.false.,
 
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     >                             .false.,
 
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     >                             full_filename)
 
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      if (.not.rtdb_cget(rtdb,'cpmd:unfolded_xyz_filename',1,filename))
 
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     >    call util_file_prefix('unfolded.xyz',filename)
 
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      call util_file_name_noprefix(filename,.false.,
 
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     >                             .false.,
 
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     >                             full_filename2)
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      call pair_dist(full_filename)
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      call pair_distab(full_filename)
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      call velocity_autocorrelation(full_filename)
 
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      call generate_unfolded_xyz(full_filename,full_filename2)
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*     **** perform shake force averaging if Fei set *****
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         call FixIon_analysis(rtdb)
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      end if
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      end if
 
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      return
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      end
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