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!! Calculates Long Range forces Lennard-Jones interactions. |
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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: LJ.F90,v 1.19 2005-11-21 22:59:01 gezelter Exp $, $Date: 2005-11-21 22:59:01 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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!! @version $Id: LJ.F90,v 1.20 2005-12-07 19:58:18 chuckv Exp $, $Date: 2005-12-07 19:58:18 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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module lj |
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use vector_class |
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use simulation |
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use status |
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use fForceOptions |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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public :: setLJDefaultCutoff |
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public :: getSigma |
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public :: getEpsilon |
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public :: useGeometricMixing |
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public :: do_lj_pair |
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public :: destroyLJtypes |
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end function getEpsilon |
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subroutine useGeometricMixing() |
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useGeometricDistanceMixing = .true. |
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haveMixingMap = .false. |
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return |
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end subroutine useGeometricMixing |
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subroutine createMixingMap() |
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integer :: nLJtypes, i, j |
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real ( kind = dp ) :: s1, s2, e1, e2 |
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allocate(MixingMap(nLJtypes, nLJtypes)) |
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endif |
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useGeometricDistanceMixing = usesGeometricDistanceMixing() |
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do i = 1, nLJtypes |
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s1 = LJMap%LJtypes(i)%sigma |
