[ase-users] query on code in NeighborList [SEC=UNCLASSIFIED]

[Paul White]

Hello,

I have noticed a couple of odd things with the NeighborList function.

1. The documentation says this is used by the EMT potential but it
appears to be somewhat replicated in the EMT code but not strictly used.

"The EMT potential and the GPAW DFT calculator both make use of ASE’s
built-in neighbor-list class:"

2. The code that is in NeighborList shows (what I believe is addressing
PBC)

for n1 in range(0, N[0] + 1):
    for n2 in range(-N[1], N[1] + 1):
        for n3 in range(-N[2], N[2] + 1):

but the similar code in EMT()

for i1 in range(-N1, N1 + 1):
    for i2 in range(-N2, N2 + 1):
        for i3 in range(-N3, N3 + 1):

shows a different lower bounder for the x axis. Is the code in
NeighborList correct ?

Thanks

Paul White

DSTO
Melbourne, Australia


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