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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 1.3 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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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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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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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 |
