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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 1.20 2004-05-24 21:03:24 gezelter Exp $, $Date: 2004-05-24 21:03:24 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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module lj |
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use definitions |
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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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#ifdef IS_MPI |
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id1 = tagRow(atom1) |
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id2 = tagColumn(atom2) |
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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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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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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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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 |
