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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 1.16 2004-01-30 15:01:09 chrisfen Exp $, $Date: 2004-01-30 15:01:09 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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module lj |
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use definitions |
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status = 0 |
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LJ_rcut = rcut |
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! LJ_rcut = rcut |
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! ATTENTION! This is a hardwiring of rcut! |
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LJ_rcut = 9.0d0 |
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haveCut = .true. |
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if (havePolicy) then |
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rcut6 = LJ_rcut**6 |
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! This loops through all atypes, even those that don't support LJ forces. |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
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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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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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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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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: rij, r2 |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3,getNlocal()) :: f |
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real( kind = dp ), dimension(3,nLocal) :: f |
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real( kind = dp ), intent(in), dimension(3) :: d |
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logical, intent(in) :: do_pot, do_stress |
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real( kind = dp ) :: delta |
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integer :: id1, id2 |
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– |
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if (rij.lt.LJ_rcut) then |
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! Look up the correct parameters in the mixing matrix |
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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) |
