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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 1.24 2006-04-25 02:09:01 gezelter Exp $, $Date: 2006-04-25 02:09:01 $, $Name: not supported by cvs2svn $, $Revision: 1.24 $ |
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!! @version $Id: LJ.F90,v 1.25 2006-05-17 15:37:14 gezelter Exp $, $Date: 2006-05-17 15:37:14 $, $Name: not supported by cvs2svn $, $Revision: 1.25 $ |
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module lj |
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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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#define __FORTRAN90 |
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#include "UseTheForce/DarkSide/fInteractionMap.h" |
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integer, parameter :: DP = selected_real_kind(15) |
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logical, save :: useGeometricDistanceMixing = .false. |
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logical, save :: haveMixingMap = .false. |
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! only the distance parameter uses different mixing policies |
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if (useGeometricDistanceMixing) then |
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MixingMap(i,j)%sigma = dsqrt(s1 * s2) |
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MixingMap(i,j)%sigma = sqrt(s1 * s2) |
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else |
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MixingMap(i,j)%sigma = 0.5_dp * (s1 + s2) |
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endif |
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MixingMap(i,j)%epsilon = dsqrt(e1 * e2) |
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MixingMap(i,j)%epsilon = sqrt(e1 * e2) |
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MixingMap(i,j)%sigmai = 1.0_DP / (MixingMap(i,j)%sigma) |
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