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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 1.11 2003-09-29 21:16:11 mmeineke Exp $, $Date: 2003-09-29 21:16:11 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.12 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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module lj |
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use definitions |
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integer, intent(out) :: status |
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integer :: myStatus |
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< |
if (mix_Policy == LB_MIXING_RULE) then |
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< |
LJ_Mixing_Policy = LB_MIXING_RULE |
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> |
if (mix_Policy == 1) then |
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> |
LJ_Mixing_Policy = 1 |
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else |
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< |
if (mix_Policy == EXPLICIT_MIXING_RULE) then |
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< |
LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
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> |
if (mix_Policy == 2) then |
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> |
LJ_Mixing_Policy = 2 |
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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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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) |
