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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 1.34 2005-09-01 20:17:55 gezelter Exp $, $Date: 2005-09-01 20:17:55 $, $Name: not supported by cvs2svn $, $Revision: 1.34 $ |
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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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nAtypes = getSize(atypes) |
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do i = 1, nAtypes |
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< |
if (SimHasAtype(i)) then |
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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_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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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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#else |
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iend = nGroups |
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#endif |
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!! allocate the groupToGtype and gtypeMaxCutoff here. |
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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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!! first we do a single loop over the cutoff groups to find the largest cutoff for any atypes |
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!! present in this group. We also create gtypes at this point. |
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tol = 1.0d-6 |
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do i = istart, iend |
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enddo |
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!! allocate the gtypeCutoffMap here. |
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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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do j = 1, nGroupTypes |
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select case(cutoffPolicy) |
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case(TRADITIONAL_CUTOFF_POLICY) |
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thisRcut = maxval(gtypeMaxCutoff) |
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case(MIX_CUTOFF_POLICY) |
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thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
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case(MAX_CUTOFF_POLICY) |
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thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
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case default |
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call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
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return |
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end select |
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gtypeCutoffMap(i,j)%rcut = thisRcut |
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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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case(TRADITIONAL_CUTOFF_POLICY) |
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thisRcut = maxval(gtypeMaxCutoff) |
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case(MIX_CUTOFF_POLICY) |
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thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j)) |
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case(MAX_CUTOFF_POLICY) |
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thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j)) |
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case default |
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call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy") |
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return |
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end select |
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gtypeCutoffMap(i,j)%rcut = thisRcut |
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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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enddo |
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enddo |
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haveGtypeCutoffMap = .true. |
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< |
end subroutine createGtypeCutoffMap |
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< |
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
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< |
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
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integer, intent(in) :: cutPolicy |
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defaultRcut = defRcut |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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cutoffPolicy = cutPolicy |
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< |
end subroutine setDefaultCutoffs |
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subroutine setCutoffPolicy(cutPolicy) |
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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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real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
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> |
integer, intent(in) :: cutPolicy |
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> |
|
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> |
defaultRcut = defRcut |
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defaultRsw = defRsw |
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defaultRlist = defRlist |
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> |
cutoffPolicy = cutPolicy |
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> |
end subroutine setDefaultCutoffs |
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> |
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> |
subroutine setCutoffPolicy(cutPolicy) |
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integer, intent(in) :: cutPolicy |
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cutoffPolicy = 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!' |
