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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 1.19 2004-05-11 21:31:14 gezelter Exp $, $Date: 2004-05-11 21:31:14 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $ |
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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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|
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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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|
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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 |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, f, & |
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do_pot, do_stress) |
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subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
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pot, f, do_pot) |
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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, sw, vpair |
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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 ), intent(inout), dimension(3) :: fpair |
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logical, intent(in) :: do_pot |
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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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f(2,atom2) = f(2,atom2) - fy |
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f(3,atom2) = f(3,atom2) - fz |
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#endif |
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if (do_stress) then |
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> |
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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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id1 = AtomRowToGlobal(atom1) |
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id2 = AtomColToGlobal(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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> |
id1 = atom1 |
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id2 = atom2 |
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#endif |
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+ |
|
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
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! because the d vector is the rj - ri vector, and |
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! because fx, fy, fz are the force on atom i, we need a |
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! negative sign here: |
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|
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tau_Temp(1) = tau_Temp(1) - d(1) * fx |
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tau_Temp(2) = tau_Temp(2) - d(1) * fy |
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tau_Temp(3) = tau_Temp(3) - d(1) * fz |
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tau_Temp(4) = tau_Temp(4) - d(2) * fx |
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tau_Temp(5) = tau_Temp(5) - d(2) * fy |
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tau_Temp(6) = tau_Temp(6) - d(2) * fz |
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tau_Temp(7) = tau_Temp(7) - d(3) * fx |
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tau_Temp(8) = tau_Temp(8) - d(3) * fy |
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tau_Temp(9) = tau_Temp(9) - d(3) * fz |
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|
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virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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< |
|
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endif |
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fpair(1) = fpair(1) + fx |
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fpair(2) = fpair(2) + fy |
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fpair(3) = fpair(3) + fz |
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endif |
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return |
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end subroutine do_lj_pair |
