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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 2003-03-17 20:42:57 gezelter Exp $, $Date: 2003-03-17 20:42:57 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.11 2003-03-17 21:07:50 gezelter Exp $, $Date: 2003-03-17 21:07:50 $, $Name: not supported by cvs2svn $, $Revision: 1.11 $ |
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module lj |
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use simulation |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fForceField.h" |
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integer, save :: LJ_Mixing_Policy |
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integer, parameter :: LB_Mixing_Rule = 1 |
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integer, parameter :: Explicit_Mixing_Rule = 2 |
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!! Logical has lj force field module been initialized? |
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contains |
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subroutine init_LJ_FF(mix_Policy, status) |
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character(len=100), intent(in) :: mix_Policy |
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integer, intent(in) :: mix_Policy |
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integer, intent(out) :: status |
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integer :: myStatus |
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if ((mix_Policy == "standard") .or. (mix_Policy == "LB")) then |
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LJ_Mixing_Policy = LB_Mixing_Rule |
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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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else |
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if (mix_Policy == "EXPLICIT") then |
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LJ_Mixing_Policy = Explicit_Mixing_Rule |
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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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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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end if |
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LJ_FF_initialized = .true. |
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end subroutine init_LJ_FF |
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subroutine createMixingList(status) |
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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 (LB_MIXING_RULE) |
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select case (thisParam) |
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case ("sigma") |
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myMixParam = 0.5_dp * (param1 + param2) |
