| 6 |
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!! @author Charles F. Vardeman II |
| 7 |
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!! @author Matthew Meineke |
| 8 |
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!! @author J. Daniel Gezelter |
| 9 |
< |
!! @version $Id: neighborLists.F90,v 1.4 2003-07-16 21:30:56 mmeineke Exp $, |
| 9 |
> |
!! @version $Id: neighborLists.F90,v 1.5 2003-08-08 21:22:37 chuckv Exp $, |
| 10 |
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|
| 11 |
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module neighborLists |
| 12 |
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|
| 168 |
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!! calculate the largest displacement of any atom in any direction |
| 169 |
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| 170 |
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!! If we have changed the particle idents, then we need to update |
| 171 |
< |
if (.not. allocated(q0) .or. size(q0) /= nlocal) then |
| 171 |
> |
if (.not. allocated(q0) .or. size(q0,2) /= nlocal) then |
| 172 |
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update_nlist = .true. |
| 173 |
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return |
| 174 |
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end if |
| 196 |
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| 197 |
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#endif |
| 198 |
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| 199 |
+ |
|
| 200 |
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!! a conservative test of list skin crossings |
| 201 |
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dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
| 202 |
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| 203 |
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update_nlist = (dispmx.gt.listSkin) |
| 204 |
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| 205 |
< |
end subroutine checkNeighborList |
| 205 |
> |
end subroutine checkNeighborList |
| 206 |
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| 207 |
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| 208 |
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!! Saves neighbor list for comparison in check. |
| 214 |
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real(kind = dp ), dimension(3,natoms), intent(in) :: q |
| 215 |
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integer :: list_size |
| 216 |
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| 217 |
+ |
|
| 218 |
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| 219 |
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!! get size of list |
| 220 |
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list_size = natoms |
| 221 |
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|
| 222 |
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if (.not. allocated(q0)) then |
| 223 |
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allocate(q0(3,list_size)) |
| 224 |
< |
else if( list_size > size(q0)) then |
| 224 |
> |
else if( list_size > size(q0,2)) then |
| 225 |
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deallocate(q0) |
| 226 |
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allocate(q0(3,list_size)) |
| 227 |
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endif |
