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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @author J. Daniel Gezelter |
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!! @version $Id: neighborLists.F90,v 1.10 2004-05-07 21:35:05 gezelter Exp $, |
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!! @version $Id: neighborLists.F90,v 1.11 2004-05-27 00:48:12 tim Exp $, |
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module neighborLists |
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contains |
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subroutine expandNeighborList(nGroup, error) |
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subroutine expandNeighborList(nGroups, error) |
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integer, intent(out) :: error |
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integer :: nGroup |
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integer :: nGroups |
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integer :: alloc_error |
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integer :: oldSize = 0 |
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integer :: newSize = 0 |
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#ifdef IS_MPI !! // MPI |
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if (.not. associated(point) .and. & |
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.not. associated(list) ) then |
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allocate(point(getNRowGroup(plan_row)),stat=alloc_error) |
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allocate(point(getNgroupsInRow(plan_group_row)),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
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"ExpandNeighborLists: Error in allocating MPI point" |
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error = -1 |
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return |
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end if |
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allocate(list(listMultiplier * getNColGroup(plan_col)),stat=alloc_error) |
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allocate(list(listMultiplier * getNgroupsInCol(plan_group_col)),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
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"ExpandNeighborLists: Error in allocating MPI list" |
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#else !! // NONMPI |
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if (.not. associated(point) .and. & |
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.not. associated(list) ) then |
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allocate(point(nGroup),stat=alloc_error) |
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allocate(point(nGroups),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
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"ExpandNeighborLists: Error in allocating point" |
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error = -1 |
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return |
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end if |
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allocate(list(listMultiplier * nGroup),stat=alloc_error) |
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allocate(list(listMultiplier * nGroups),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
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"ExpandNeighborLists: Error in allocating list" |
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#ifdef IS_MPI !! MPI |
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newSize = listMultiplier * getNCol(plan_col) + oldSize |
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newSize = listMultiplier * getNgroupsInCol(plan_group_col) + oldSize |
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#else |
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newSize = listMultiplier * nGroup + oldSize |
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newSize = listMultiplier * nGroups + oldSize |
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#endif !! MPI |
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!! checks to see if any long range particle has moved |
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!! through the neighbor list skin thickness. |
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subroutine checkNeighborList(nGroup, q, listSkin, update_nlist) |
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integer :: nGroup |
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subroutine checkNeighborList(nGroups, q, listSkin, update_nlist) |
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integer :: nGroups |
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real(kind = dp), intent(in) :: listSkin |
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real( kind = dp ), dimension(:,:) :: q |
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integer :: i |
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real( kind = DP ) :: dispmx |
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logical, intent(out) :: update_nlist |
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real( kind = DP ) :: dispmx_tmp |
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integer :: nlocal |
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nlocal = nGroup |
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dispmx = 0.0E0_DP |
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!! calculate the largest displacement of any atom in any direction |
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return |
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end if |
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if (size(q0,2) /= nlocal) then |
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if (size(q0,2) /= nGroups) then |
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update_nlist = .true. |
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return |
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end if |
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#ifdef MPI |
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dispmx_tmp = 0.0E0_DP |
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do i = 1, nlocal |
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do i = 1, nGroups |
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dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx_tmp ) |
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dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx_tmp ) |
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dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx_tmp ) |
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#else |
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dispmx = 0.0_DP |
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do i = 1, nlocal |
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do i = 1, nGroups |
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dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
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dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
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dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
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!! Saves neighbor list for comparison in check. |
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!! Save_neighborList will work even if the number of |
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!! local atoms has changed. |
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subroutine saveNeighborList(nGroup, q) |
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subroutine saveNeighborList(nGroups, q) |
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integer :: nGroup |
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real(kind = dp ), dimension(3,nGroup), intent(in) :: q |
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integer :: nGroups |
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real(kind = dp ), dimension(3,nGroups), intent(in) :: q |
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integer :: list_size |
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!! get size of list |
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list_size = nGroup |
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list_size = nGroups |
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if (.not. allocated(q0)) then |
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allocate(q0(3,list_size)) |
