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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 1.3 2003-04-08 17:16:22 chuckv Exp $, |
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!! @version $Id: neighborLists.F90,v 1.5 2003-08-08 21:22:37 chuckv Exp $, |
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module neighborLists |
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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(natoms, q, rcut, rlist, update_nlist) |
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subroutine checkNeighborList(natoms, q, listSkin, update_nlist) |
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integer :: natoms |
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real(kind = dp), intent(in) :: rcut, rlist |
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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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real( kind = dp ) :: skin_thickness |
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integer :: nlocal |
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nlocal = natoms |
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skin_thickness = rlist - rcut |
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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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!! If we have changed the particle idents, then we need to update |
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if (.not. allocated(q0) .or. size(q0) /= nlocal) then |
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if (.not. allocated(q0) .or. size(q0,2) /= nlocal) then |
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update_nlist = .true. |
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return |
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end if |
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#endif |
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!! a conservative test of list skin crossings |
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dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
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update_nlist = (dispmx.gt.(skin_thickness)) |
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update_nlist = (dispmx.gt.listSkin) |
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end subroutine checkNeighborList |
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end subroutine checkNeighborList |
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!! Saves neighbor list for comparison in check. |
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real(kind = dp ), dimension(3,natoms), intent(in) :: q |
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integer :: list_size |
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!! get size of list |
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list_size = natoms |
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if (.not. allocated(q0)) then |
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allocate(q0(3,list_size)) |
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else if( list_size > size(q0)) then |
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else if( list_size > size(q0,2)) then |
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deallocate(q0) |
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allocate(q0(3,list_size)) |
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endif |