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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 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
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!! @version $Id: calc_LJ_FF.F90,v 1.8 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
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module lj |
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use definitions |
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use atype_module |
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use vector_class |
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use simulation |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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#include "fForceField.h" |
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integer, save :: LJ_Mixing_Policy |
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integer, save :: LJ_rcut |
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real(kind=DP), save :: LJ_rcut |
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!! Logical has lj force field module been initialized? |
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subroutine LJ_new_rcut(rcut, status) |
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integer :: status, myStatus |
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real(kind=dp) :: rcut |
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LJ_rcut = rcut |
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status = 0 |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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end if |
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if ( rcut .ne. LJ_rcut ) then |
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LJ_rcut = rcut |
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call createMixingList(myStatus) |
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if (myStatus /= 0) then |
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status = -1 |
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return |
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end if |
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endif |
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return |
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end subroutine LJ_new_rcut |
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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(:,:) :: f |
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real( kind = dp ), dimension(3,getNlocal()) :: 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 ) :: t6 |
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real( kind = dp ) :: t12 |
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real( kind = dp ) :: delta |
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integer :: id1, id2 |
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if (rij.lt.LJ_rcut) then |
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dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / 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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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 (do_stress) then |
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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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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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#else |
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id1 = atom1 |
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id2 = atom2 |
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#endif |
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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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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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virial_Temp = virial_Temp + & |
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(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
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endif |
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endif |
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endif |
