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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 1.21 2004-05-27 00:48:12 tim Exp $, $Date: 2004-05-27 00:48:12 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.22 2004-06-01 21:45:22 gezelter Exp $, $Date: 2004-06-01 21:45:22 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $ |
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module lj |
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use definitions |
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real ( kind = dp ) :: mySigma_i,mySigma_j |
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real ( kind = dp ) :: myEpsilon_i,myEpsilon_j |
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real ( kind = dp ) :: rcut6 |
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logical :: I_isLJ, J_isLJ |
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status = 0 |
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nAtypes = getSize(atypes) |
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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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call getElementProperty(atypes, i, "lj_sigma", mySigma_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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call getElementProperty(atypes, i, "is_LJ", I_isLJ) |
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ljMixed(i,i)%tp6 = (ljMixed(i,i)%sigma6)/rcut6 |
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if (I_isLJ) then |
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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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(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
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do j = i + 1, nAtypes |
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call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
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call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
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call getElementProperty(atypes, i, "lj_epsilon", myEpsilon_i) |
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call getElementProperty(atypes, i, "lj_sigma", mySigma_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,j)%sigma = & |
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calcLJMix("sigma",mySigma_i, & |
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mySigma_j) |
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ljMixed(i,i)%sigma6 = (ljMixed(i,i)%sigma) ** 6 |
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ljMixed(i,j)%sigma6 = & |
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(ljMixed(i,j)%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,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
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ljMixed(i,j)%tp12 = (ljMixed(i,j)%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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(ljMixed(i,i)%tp12 - ljMixed(i,i)%tp6) |
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ljMixed(i,j)%epsilon = & |
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calcLJMix("epsilon",myEpsilon_i, & |
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myEpsilon_j) |
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ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
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(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
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ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
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ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
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ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
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ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
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ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
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ljMixed(j,i)%delta = ljMixed(i,j)%delta |
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end do |
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do j = i + 1, nAtypes |
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call getElementProperty(atypes, j, "is_LJ", J_isLJ) |
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if (J_isLJ) then |
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call getElementProperty(atypes,j,"lj_epsilon",myEpsilon_j) |
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call getElementProperty(atypes,j,"lj_sigma", mySigma_j) |
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|
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ljMixed(i,j)%sigma = & |
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calcLJMix("sigma",mySigma_i, & |
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mySigma_j) |
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ljMixed(i,j)%sigma6 = & |
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(ljMixed(i,j)%sigma)**6 |
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ljMixed(i,j)%tp6 = ljMixed(i,j)%sigma6/rcut6 |
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ljMixed(i,j)%tp12 = (ljMixed(i,j)%tp6) ** 2 |
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ljMixed(i,j)%epsilon = & |
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calcLJMix("epsilon",myEpsilon_i, & |
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myEpsilon_j) |
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> |
|
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ljMixed(i,j)%delta = -4.0_DP * ljMixed(i,j)%epsilon * & |
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> |
(ljMixed(i,j)%tp12 - ljMixed(i,j)%tp6) |
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ljMixed(j,i)%sigma = ljMixed(i,j)%sigma |
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ljMixed(j,i)%sigma6 = ljMixed(i,j)%sigma6 |
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ljMixed(j,i)%tp6 = ljMixed(i,j)%tp6 |
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ljMixed(j,i)%tp12 = ljMixed(i,j)%tp12 |
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ljMixed(j,i)%epsilon = ljMixed(i,j)%epsilon |
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ljMixed(j,i)%delta = ljMixed(i,j)%delta |
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endif |
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end do |
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endif |
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end do |
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end subroutine createMixingList |
