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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 1.10 2003-07-16 21:30:54 mmeineke Exp $, $Date: 2003-07-16 21:30:54 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.13 2003-10-28 20:09:37 gezelter Exp $, $Date: 2003-10-28 20:09:37 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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module lj |
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use definitions |
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! do self mixing rule |
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ljMixed(i,i)%sigma = mySigma_i |
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< |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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< |
ljMixed(i,i)%tp6 = ljMixed(i,i)%sigma6/rcut6 |
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> |
ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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> |
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> |
ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
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ljMixed(i,i)%tp12 = (ljMixed(i,i)%tp6) ** 2 |
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+ |
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ljMixed(i,i)%epsilon = myEpsilon_i |
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ljMixed(i,i)%delta = -4.0_DP * ljMixed(i,i)%epsilon * & |
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if (present(status)) status = 0 |
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select case (LJ_Mixing_Policy) |
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case (LB_MIXING_RULE) |
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case (1) |
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select case (thisParam) |
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case ("sigma") |
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myMixParam = 0.5_dp * (param1 + param2) |
