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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 1.5 2003-08-08 21:22:37 chuckv Exp $, |
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> |
!! @version $Id: neighborLists.F90,v 1.8 2003-10-30 18:59:20 gezelter Exp $, |
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module neighborLists |
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|
| 52 |
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integer :: newSize = 0 |
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integer :: i |
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integer, dimension(:), pointer :: newList => null() |
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< |
error = 0 |
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< |
|
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> |
error = 0 |
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|
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!! First time through we should allocate point and list. |
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!! If one is associated and one is not, something is wrong |
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!! and return a error. |
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|
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< |
#ifndef IS_MPI !!/Non MPI |
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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(natoms),stat=alloc_error) |
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> |
allocate(point(getNRow(plan_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 point" |
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< |
error = -1 |
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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 * natoms),stat=alloc_error) |
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> |
allocate(list(listMultiplier * getNCol(plan_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 list" |
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> |
"ExpandNeighborLists: Error in allocating MPI list" |
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error = -1 |
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return |
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end if |
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nAllocations = nAllocations + 1 |
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return |
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end if |
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< |
#else !!// MPI |
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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(getNRow(plan_row)),stat=alloc_error) |
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> |
allocate(point(natoms),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
| 88 |
< |
"ExpandNeighborLists: Error in allocating MPI point" |
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< |
error = -1 |
| 88 |
> |
"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 * getNCol(plan_col)),stat=alloc_error) |
| 92 |
> |
allocate(list(listMultiplier * natoms),stat=alloc_error) |
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if (alloc_error /= 0) then |
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write(default_error,*) & |
| 95 |
< |
"ExpandNeighborLists: Error in allocating MPI list" |
| 95 |
> |
"ExpandNeighborLists: Error in allocating list" |
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error = -1 |
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return |
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end if |
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real( kind = DP ) :: dispmx_tmp |
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integer :: nlocal |
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|
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– |
|
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nlocal = natoms |
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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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|
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!! If we have changed the particle idents, then we need to update |
| 169 |
< |
if (.not. allocated(q0) .or. size(q0,2) /= nlocal) then |
| 169 |
> |
if (.not. allocated(q0)) then |
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update_nlist = .true. |
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return |
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end if |
| 173 |
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|
| 174 |
+ |
if (size(q0,2) /= nlocal) then |
| 175 |
+ |
update_nlist = .true. |
| 176 |
+ |
return |
| 177 |
+ |
end if |
| 178 |
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|
| 179 |
+ |
|
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#ifdef MPI |
| 181 |
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| 182 |
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dispmx_tmp = 0.0E0_DP |
| 197 |
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dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
| 198 |
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end do |
| 199 |
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|
| 200 |
< |
#endif |
| 198 |
< |
|
| 200 |
> |
#endif |
| 201 |
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|
| 202 |
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!! a conservative test of list skin crossings |
| 203 |
< |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 204 |
< |
|
| 203 |
> |
dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 204 |
> |
|
| 205 |
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update_nlist = (dispmx.gt.listSkin) |
| 206 |
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|
| 207 |
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end subroutine checkNeighborList |
| 215 |
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integer :: natoms |
| 216 |
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real(kind = dp ), dimension(3,natoms), intent(in) :: q |
| 217 |
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integer :: list_size |
| 216 |
– |
|
| 217 |
– |
|
| 218 |
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|
| 219 |
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!! get size of list |
| 220 |
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list_size = natoms |
