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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: doForces.F90,v 1.42 2005-09-15 00:13:14 chrisfen Exp $, $Date: 2005-09-15 00:13:14 $, $Name: not supported by cvs2svn $, $Revision: 1.42 $ |
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!! @version $Id: doForces.F90,v 1.43 2005-09-15 02:48:43 chuckv Exp $, $Date: 2005-09-15 02:48:43 $, $Name: not supported by cvs2svn $, $Revision: 1.43 $ |
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module doForces |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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#endif |
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nAtypes = getSize(atypes) |
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! Set all of the initial cutoffs to zero. |
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atypeMaxCutoff = 0.0_dp |
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do i = 1, nAtypes |
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if (SimHasAtype(i)) then |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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atypeMaxCutoff(i) = 0.0_dp |
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if (i_is_LJ) then |
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thisRcut = getSigma(i) * 2.5_dp |
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if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
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allocate(groupToGtype(iend)) |
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allocate(groupMaxCutoff(iend)) |
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allocate(gtypeMaxCutoff(iend)) |
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groupMaxCutoff = 0.0_dp |
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gtypeMaxCutoff = 0.0_dp |
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endif |
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!! first we do a single loop over the cutoff groups to find the |
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!! largest cutoff for any atypes present in this group. We also |
