Finding neighbors

sisl implements an algorithm to find neighbors in a geometry. It has two main properties:

It is very fast. It can compute all the neighbors for a system of 3 million atoms in around 6 seconds.

It scales linearly with the number of atoms in the system.

The algorithm is based on the partition of space into bins. This partition limits the search for neighbors of a certain atom only within the bins adjacent to the bin the atom is in.

Since the bins must be created only once, there is a NeighborFinder class which on initialization creates the bin grid. Once the finder is created, you can query it for neighbors as many times as you want. You can ask for all neighbors or only the neighbors of atoms that you are interested in.

NeighborFinder

Fast and linear scaling finding of neighbors.

FullNeighborList

Full neighbors list of a system.

UniqueNeighborList

Full neighbors list of a system, but containing only the upper triangle of the adjacency matrix.

PartialNeighborList

Neighbors list containing only the neighbors of some atoms.

AtomNeighborList

List of atoms that are close to a given atom.

PointsNeighborList

List of atoms that are close to a set of points in space.

PointNeighborList

List of atoms that are close to a point in space.

Neighbor lists

Once created, a neighbor finder can be queried to get the neighbors. It will return a neighbor list. Depending on which type of query you make to the neighbor finder, it will return a different type of neighbor list.

The following table summarizes the properties of each type of neighbor list:

Class

Neighbors for

I<J

Items

FullNeighborList

All atoms

AtomNeighborList

UniqueNeighborList

All atoms

N/A

PartialNeighborList

Selected atoms

AtomNeighborList

AtomNeighborList

One atom

N/A

PointsNeighborList

Points in space

PointNeighborList

PointNeighborList

One point in space

N/A

Where:

  • I<J indicates whether the list only contains one direction of the interaction, i.e. by omitting the transposed interaction.

  • Items indicates the type that you get when you iterate over indices (e.g. neighbors[0]) the list.