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Viewing changes to src/nwpw/nwpwlib/ion/shake/molecular.F

  • 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/ion/shake/molecular.F
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*
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* $Id: molecular.F 20171 2011-04-01 18:22:27Z bylaska $
 
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* $Id: molecular.F 23425 2013-01-15 16:51:25Z bylaska $
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*
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*     ***************************
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         call pspw_molecule_msize(msize)
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         do m=1,msize
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            call pspw_molecule_data(m,na,indxa,blist,cyclic)
 
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            if (cyclic.eq.1)  then
 
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               call ion_add_constraint(na)
 
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            else
 
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               call ion_add_constraint(na-1)
 
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            end if
 
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            if (taskid.eq.MASTER) then
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            if (cyclic.eq.1) then
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               write(*,'(A,A,10(A,I3,I3,A,F6.3,A))') 
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      return
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      end 
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*     *******************************************
 
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*     *                                         *
 
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*     *      molecular_number_constraints       *
 
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*     *                                         *
 
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*     *******************************************
 
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      integer function molecular_number_constraints()
 
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      implicit none
 
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      integer m,msize,na,nb,nc,cyclic,indxa(20)
 
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      double precision blist(20)
 
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      logical value
 
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      common /pspw_molecular/ value
 
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      nc = 0
 
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      if (value) then
 
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         call pspw_molecule_msize(msize)
 
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         do m=1,msize
 
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            call pspw_molecule_data(m,na,indxa,blist,cyclic)
 
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            nb = na-1
 
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            if (cyclic.eq.1) nb = nb+1
 
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            nc = nc + nb
 
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         end do
 
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      end if
 
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      molecular_number_constraints = nc
 
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      return
 
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      end
 
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*     ***************************
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*     *                         *
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              write(*,120) indxa(nb),indxa(1),blist(nb),
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     >                     dbl_mb(indx2),dbl_mb(indx),
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     >                       dbl_mb(indx3)-dbl_mb(indx)**2
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                indx  = indx + 1
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              indx  = indx + 1
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              indx2 = indx2 + 1
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              indx3 = indx3 + 1
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     >                       dbl_mb(indx2),dbl_mb(indx),
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     >                       dbl_mb(indx3)-dbl_mb(indx)**2
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                indx  = indx + 1
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                indx  = indx + 1
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                indx2 = indx2 + 1
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                indx3 = indx3 + 1
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              end do
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      return
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      end
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      subroutine molecular_sub_force_average(rion,fion,af,af2,ac)
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      implicit none
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      real*8 rion(3,*)