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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 1.4 2003-07-16 21:30:56 mmeineke 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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!! 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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