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!! Corresponds to the force field defined in lj_FF.cpp |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: calc_LJ_FF.F90,v 1.7 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.8 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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module lj |
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use definitions |
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#include "fForceField.h" |
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integer, save :: LJ_Mixing_Policy |
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integer, save :: LJ_rcut |
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real(kind=DP), save :: LJ_rcut |
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!! Logical has lj force field module been initialized? |
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subroutine LJ_new_rcut(rcut, status) |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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< |
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LJ_rcut = rcut |
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status = 0 |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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end if |
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status = 0 |
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if ( rcut .ne. LJ_rcut ) then |
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LJ_rcut = rcut |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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end if |
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endif |
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return |
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end subroutine LJ_new_rcut |
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