| 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 1.7 2003-10-30 14:11:28 gezelter Exp $, |
| 9 |
> |
!! @version $Id: neighborLists.F90,v 1.8 2003-10-30 18:59:20 gezelter Exp $, |
| 10 |
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|
| 11 |
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module neighborLists |
| 12 |
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|
| 52 |
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integer :: newSize = 0 |
| 53 |
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integer :: i |
| 54 |
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integer, dimension(:), pointer :: newList => null() |
| 55 |
< |
error = 0 |
| 56 |
< |
|
| 55 |
> |
error = 0 |
| 56 |
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|
| 57 |
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!! First time through we should allocate point and list. |
| 58 |
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!! If one is associated and one is not, something is wrong |
| 161 |
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real( kind = DP ) :: dispmx_tmp |
| 162 |
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integer :: nlocal |
| 163 |
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|
| 165 |
– |
|
| 164 |
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nlocal = natoms |
| 165 |
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dispmx = 0.0E0_DP |
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!! calculate the largest displacement of any atom in any direction |
| 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 |
| 203 |
< |
|
| 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 |
| 221 |
– |
|
| 222 |
– |
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| 218 |
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|
| 219 |
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!! get size of list |
| 220 |
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list_size = natoms |
