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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 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $ |
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!! @version $Id: doForces.F90,v 1.37 2005-09-07 19:18:54 gezelter Exp $, $Date: 2005-09-07 19:18:54 $, $Name: not supported by cvs2svn $, $Revision: 1.37 $ |
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module doForces |
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#endif |
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
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< |
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> |
if(.not.allocated(groupToGtype)) then |
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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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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 |
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!! create gtypes at this point. |
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enddo |
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!! allocate the gtypeCutoffMap here. |
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< |
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> |
allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes)) |
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!! then we do a double loop over all the group TYPES to find the cutoff |
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!! map between groups of two types |
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gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut |
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skin = defaultRlist - defaultRcut |
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gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2 |
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+ |
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enddo |
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enddo |
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haveGtypeCutoffMap = .true. |
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+ |
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end subroutine createGtypeCutoffMap |
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subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
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call setSimVariables() |
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endif |
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if (.not. haveRlist) then |
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write(default_error, *) 'rList has not been set in doForces!' |
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error = -1 |
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< |
return |
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< |
endif |
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> |
! if (.not. haveRlist) then |
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! write(default_error, *) 'rList has not been set in doForces!' |
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! error = -1 |
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! return |
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! endif |
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if (.not. haveNeighborList) then |
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write(default_error, *) 'neighbor list has not been initialized in doForces!' |
