--- trunk/OOPSE/libmdtools/neighborLists.F90 2003/04/08 17:16:22 480 +++ trunk/OOPSE/libmdtools/neighborLists.F90 2003/07/16 21:30:56 626 @@ -6,7 +6,7 @@ !! @author Charles F. Vardeman II !! @author Matthew Meineke !! @author J. Daniel Gezelter -!! @version $Id: neighborLists.F90,v 1.3 2003-04-08 17:16:22 chuckv Exp $, +!! @version $Id: neighborLists.F90,v 1.4 2003-07-16 21:30:56 mmeineke Exp $, module neighborLists @@ -152,20 +152,18 @@ contains !! checks to see if any long range particle has moved !! through the neighbor list skin thickness. - subroutine checkNeighborList(natoms, q, rcut, rlist, update_nlist) + subroutine checkNeighborList(natoms, q, listSkin, update_nlist) integer :: natoms - real(kind = dp), intent(in) :: rcut, rlist + real(kind = dp), intent(in) :: listSkin real( kind = dp ), dimension(:,:) :: q integer :: i real( kind = DP ) :: dispmx logical, intent(out) :: update_nlist real( kind = DP ) :: dispmx_tmp - real( kind = dp ) :: skin_thickness integer :: nlocal nlocal = natoms - skin_thickness = rlist - rcut dispmx = 0.0E0_DP !! calculate the largest displacement of any atom in any direction @@ -201,7 +199,7 @@ contains !! a conservative test of list skin crossings dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) - update_nlist = (dispmx.gt.(skin_thickness)) + update_nlist = (dispmx.gt.listSkin) end subroutine checkNeighborList