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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 2003-03-20 00:02:39 chuckv Exp $, |
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> |
!! @version $Id: neighborLists.F90,v 1.6 2003-03-20 19:50:42 chuckv Exp $, |
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module neighborLists |
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!! should be. |
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integer, parameter :: listMultiplier = 80 |
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!! Maximum number of times we should reallocate neighbor list. |
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integer, parameter :: maxAllocations = 5 |
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integer, parameter :: maxAllocations = 10 |
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!! Number of times we have allocated the neighbor list. |
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integer, save :: nAllocations = 0 |
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!! Pointer array to location in list for atom i. |
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integer, dimension(:), pointer :: newList => null() |
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error = 0 |
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< |
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> |
write(*,*) "Inside expand nlist ", nAllocations |
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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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if (.not. associated(point) .and. & |
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.not. associated(list) ) then |
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return |
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else !! Expand the list. |
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oldSize = size(list) |
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> |
write(*,*) "Expanding list time, size = ", nAllocations,oldSize |
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#ifndef IS_MPI !!Not MPI |
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newSize = listMultiplier * natoms + oldSize |
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allocate(newList(newSize), stat=alloc_error) |
