ccs_fit.common.neighborlist

Common neighbor list routines used by the CCS project.

Module Contents

Functions

pair_dist(atoms, rcut, ch1, ch2)

Calculates the pairwise distances between two types of atoms within a
ccs_fit.common.neighborlist.pair_dist(atoms, rcut, ch1, ch2)[source]
Calculates the pairwise distances between two types of atoms within a

certain cuttoff.

Parameters:

  • atoms (list) – list of ASE Atoms objects

  • rcut (float) – neighbor list cutoff in Angstrom

  • ch1 (str) – atom species 1

  • ch2 (str) – atoms species 2

Returns:

list of distances in Bohr, i.e. atomic units

Return type:

dists_rounded (list)