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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 1.3 2003-03-10 23:19:23 gezelter Exp $, $Date: 2003-03-10 23:19:23 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.4 2003-03-11 23:13:06 gezelter Exp $, $Date: 2003-03-11 23:13:06 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
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use definitions |
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use forceGlobals |
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use atype_typedefs |
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use generic_atypes |
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use vector_class |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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end subroutine createMixingList |
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subroutine do_lj_pair(atom1, atom2, atype1, atype2, dx, dy, dz, rij, & |
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pot, f) |
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subroutine do_lj_pair(atom1, atom2, d, rij, pot, f) |
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integer, intent(in) :: atom1, atom2 |
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real( kind = dp ), intent(in) :: dx, dy, dz, rij |
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real( kind = dp ), intent(in) :: rij |
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real( kind = dp ) :: pot |
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real( kind = dp ), dimension(3, getNlocal()) :: f |
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type (atype), pointer :: atype1 |
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type (atype), pointer :: atype2 |
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real( kind = dp ), intent(in), dimension(3) :: d |
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! local Variables |
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real( kind = dp ) :: drdx, drdy, drdz |
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dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
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drdx = -dx / rij |
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drdy = -dy / rij |
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drdz = -dz / rij |
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drdx = -d(1) / rij |
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drdy = -d(2) / rij |
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drdz = -d(3) / rij |
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fx = dudr * drdx |
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fy = dudr * drdy |
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#endif |
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if (doStress()) then |
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tau_Temp(1) = tau_Temp(1) + fx * dx |
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tau_Temp(2) = tau_Temp(2) + fx * dy |
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tau_Temp(3) = tau_Temp(3) + fx * dz |
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tau_Temp(4) = tau_Temp(4) + fy * dx |
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tau_Temp(5) = tau_Temp(5) + fy * dy |
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tau_Temp(6) = tau_Temp(6) + fy * dz |
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tau_Temp(7) = tau_Temp(7) + fz * dx |
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tau_Temp(8) = tau_Temp(8) + fz * dy |
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tau_Temp(9) = tau_Temp(9) + fz * dz |
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tau_Temp(1) = tau_Temp(1) + fx * d(1) |
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tau_Temp(2) = tau_Temp(2) + fx * d(2) |
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tau_Temp(3) = tau_Temp(3) + fx * d(3) |
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tau_Temp(4) = tau_Temp(4) + fy * d(1) |
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tau_Temp(5) = tau_Temp(5) + fy * d(2) |
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tau_Temp(6) = tau_Temp(6) + fy * d(3) |
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tau_Temp(7) = tau_Temp(7) + fz * d(1) |
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tau_Temp(8) = tau_Temp(8) + fz * d(2) |
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tau_Temp(9) = tau_Temp(9) + fz * d(3) |
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virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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