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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 1.12 2003-10-28 16:03:35 gezelter Exp $, $Date: 2003-10-28 16:03:35 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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> |
!! @version $Id: calc_LJ_FF.F90,v 1.17 2004-02-09 14:48:57 chrisfen Exp $, $Date: 2004-02-09 14:48:57 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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module lj |
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use definitions |
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integer, intent(out) :: status |
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integer :: myStatus |
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< |
if (mix_Policy == 1) then |
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< |
LJ_Mixing_Policy = 1 |
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> |
if (mix_Policy == LB_MIXING_RULE) then |
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> |
LJ_Mixing_Policy = LB_MIXING_RULE |
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else |
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< |
if (mix_Policy == 2) then |
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< |
LJ_Mixing_Policy = 2 |
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> |
if (mix_Policy == EXPLICIT_MIXING_RULE) then |
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> |
LJ_Mixing_Policy = EXPLICIT_MIXING_RULE |
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else |
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write(*,*) 'Unknown Mixing Policy!' |
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status = -1 |
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status = 0 |
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LJ_rcut = rcut |
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+ |
!!$ ! ATTENTION! This is a hardwiring of rcut! |
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!!$ LJ_rcut = 9.0d0 |
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haveCut = .true. |
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if (havePolicy) then |
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rcut6 = LJ_rcut**6 |
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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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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(3,getNlocal()) :: f |
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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 ) :: delta |
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integer :: id1, id2 |
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– |
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if (rij.lt.LJ_rcut) then |
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! Look up the correct parameters in the mixing matrix |
