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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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Lines of Context:
src/tools/ga-5-2/global/examples/md_cluster/ran3.F
 
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#if HAVE_CONFIG_H
 
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#   include "config.fh"
 
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#endif
 
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c
 
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c   This is really ran3
 
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c
 
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      function ran1(idum)
 
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c
 
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c     Random number generator from Numerical Recipes
 
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c
 
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c         implicit real*4(m)
 
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c         parameter (mbig=4000000.,mseed=1618033.,mz=0.,fac=2.5e-7)
 
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      implicit real*8 (a-h,o-z)
 
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      parameter (mbig=1000000000,mseed=161803398,mz=0,fac=1.e-9)
 
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      dimension ma(55)
 
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      data iff /0/
 
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      save iff, mj, ma, mk, inext, inextp
 
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      if(idum.lt.0.or.iff.eq.0)then
 
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        iff=1
 
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        mj=mseed-iabs(idum)
 
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        mj=mod(mj,mbig)
 
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        ma(55)=mj
 
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        mk=1
 
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        do 11 i=1,54
 
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          ii=mod(21*i,55)
 
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          ma(ii)=mk
 
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          mk=mj-mk
 
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          if(mk.lt.mz)mk=mk+mbig
 
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          mj=ma(ii)
 
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11      continue
 
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        do 13 k=1,4
 
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          do 12 i=1,55
 
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            ma(i)=ma(i)-ma(1+mod(i+30,55))
 
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            if(ma(i).lt.mz)ma(i)=ma(i)+mbig
 
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12        continue
 
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13      continue
 
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        inext=0
 
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        inextp=31
 
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        idum=1
 
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      endif
 
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      inext=inext+1
 
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      if(inext.eq.56)inext=1
 
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      inextp=inextp+1
 
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      if(inextp.eq.56)inextp=1
 
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      mj=ma(inext)-ma(inextp)
 
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      if(mj.lt.mz)mj=mj+mbig
 
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      ma(inext)=mj
 
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      ran1=mj*fac
 
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      return
 
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      end
 
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c
 
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      function gasdev(idum)
 
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      implicit real*8 (a-h,o-z)
 
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      data iset/0/
 
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      save iset, gset
 
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      if (iset.eq.0) then
 
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1       v1=2.*ran1(idum)-1.
 
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        v2=2.*ran1(idum)-1.
 
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        r=v1**2+v2**2
 
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        if(r.ge.1.)go to 1
 
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        fac=sqrt(-2.*log(r)/r)
 
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        gset=v1*fac
 
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        gasdev=v2*fac
 
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        iset=1
 
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      else
 
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        gasdev=gset
 
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        iset=0
 
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      endif
 
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      return
 
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      end