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Viewing changes to src/smd/smd-9-10-08/ewald_real.f

  • Committer: Package Import Robot
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2012-02-09 20:02:41 UTC
  • mfrom: (1.1.1)
  • Revision ID: package-import@ubuntu.com-20120209200241-jgk03qfsphal4ug2
Tags: 6.1-1
http://bugs.debian.org/632611
https://launchpad.net/bugs/791308
* New upstream release.

[ Michael Banck ]
* debian/patches/02_makefile_flags.patch: Updated.
* debian/patches/02_makefile_flags.patch: Use internal blas and lapack code.
* debian/patches/02_makefile_flags.patch: Define GCC4 for LINUX and LINUX64
  (Closes: #632611 and LP: #791308).
* debian/control (Build-Depends): Added openssh-client.
* debian/rules (USE_SCALAPACK, SCALAPACK): Removed variables (Closes:
  #654658).
* debian/rules (LIBDIR, USE_MPIF4, ARMCI_NETWORK): New variables.
* debian/TODO: New file.
* debian/control (Build-Depends): Removed libblas-dev, liblapack-dev and
  libscalapack-mpi-dev.
* debian/patches/04_show_testsuite_diff_output.patch: New patch, shows the
  diff output for failed tests.
* debian/patches/series: Adjusted.
* debian/testsuite: Optionally run all tests if "all" is passed as option.
* debian/rules: Run debian/testsuite with "all" if DEB_BUILD_OPTIONS
  contains "checkall".

[ Daniel Leidert ]
* debian/control: Used wrap-and-sort. Added Vcs-Svn and Vcs-Browser fields.
  (Priority): Moved to extra according to policy section 2.5.
  (Standards-Version): Bumped to 3.9.2.
  (Description): Fixed a typo.
* debian/watch: Added.
* debian/patches/03_hurd-i386_define_path_max.patch: Added.
  - Define MAX_PATH if not defines to fix FTBFS on hurd.
* debian/patches/series: Adjusted.

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src/smd/smd-9-10-08/ewald_real.f
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c $Id: ewald_real.f,v 1.1 2008-10-01 22:32:27 marat Exp $
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c
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      SUBROUTINE ewald_real(iii,rij,rijsq,jbeg,jend,ewald4)
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      implicit none
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      include 'p_array.inc'
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      include 'p_const.inc'
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      include 'cm_atom.inc'
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      include 'cm_ewld.inc'
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      include 'cm_cuto.inc'
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      include 'cm_vlst.inc'
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      integer iii,i,j,k,iatm,jatm
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      integer jbeg,jend
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      real*8 rij,drij,arij,rijsq
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      real*8 ewald4,erfxc,force
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      dimension rij(mxnlist,3),rijsq(mxnlist)
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      ewald4=0.0
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      k=0
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      iatm=atmtype(iii)
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      do i=jbeg,jend
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       j=list(i)
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       jatm=atmtype(j)
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       k=k+1
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       if(rijsq(k).lt.rcutsq)then
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        drij=sqrt(rijsq(k))
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        arij=alpha*drij
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        ewald4=ewald4+convfct1*typchge(iatm)*typchge(jatm)
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     $        *erfxc(arij)/drij
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        force=convfct1*typchge(iatm)*typchge(jatm)*
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     $       (erfxc(arij)+2*arij/sqrpi*exp(-arij*arij))/(drij*rijsq(k))
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        fff(iii,1)=fff(iii,1)+convfct2*force*rij(k,1)
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        fff(iii,2)=fff(iii,2)+convfct2*force*rij(k,2)
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        fff(iii,3)=fff(iii,3)+convfct2*force*rij(k,3)
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        fff(j,1)=fff(j,1)-convfct2*force*rij(k,1)
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        fff(j,2)=fff(j,2)-convfct2*force*rij(k,2)
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        fff(j,3)=fff(j,3)-convfct2*force*rij(k,3)
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       endif
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      enddo
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      return
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      END