Neighbors definition in Javelin¶
The neighbors above are created in javelin by (starting at 12 o’clock and working clockwise):
>>> from javelin.neighborlist import NeighborList
>>> nl = NeighborList([[0, 0, 0, 2, 0],
... [0, 1, 0, 0, 0],
... [0, 0, 1, 0, 0],
... [0, 0, 2,-1, 0],
... [0, 1,-2,-1, 0]])
>>> nl
NeighborList([[ 0 0 0 2 0]
[ 0 1 0 0 0]
[ 0 0 1 0 0]
[ 0 0 2 -1 0]
[ 0 1 -2 -1 0]])
>>> print(nl)
| site | vector
index | origin target | i j k
0 | 0 0 | 0 2 0
1 | 0 1 | 0 0 0
2 | 0 0 | 1 0 0
3 | 0 0 | 2 -1 0
4 | 0 1 | -2 -1 0