\(\newcommand{\AA}{\text{Å}}\)
lmodea_k.cluster#
Definition of the Cluster class.
This module defines the Cluster object used for the internal coordinate search. Currently, the cluster is essentially a supercell but without periodic boundary conditions at its edges. Internal coordinates are defined such that they never cross the cluster boundaries. A cutoff radius approach may be added in the future.
Classes
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Describes a cluster (non-periodic supercell) built from a unit cell. |