pele.transition_states#

Module source

Transition States (pele.transition_states)#

This module contains functions and classes related to local transition state searches. Most of these algorithms will not need to be directly called by the user. However it is important to know how these work because they form some of the core routines of landscape exploration.

(Doubly-) Nudged Elastic Band#

The following functions implement the Nudged Elastic Band and Doubly-Nudged Elastic Band method. The user should interact via the driver class:

In the backend, the work is done by the following functions.

Orthogonalize to zero eigenvectors#

These functions make a vector orthogonal to known zero eigenvectors (eigenvectors with a zero eigenvalue). Typically these correspond to known symmetries of the system like translational invariance, rotational invariance. Frozen degrees of freedom also contribute zero eigenvecotrs

Finding minima on either side of a transition state#

When a transition state is found we step off either side of the transition state to find the minima which the transition state connects. This routine controls that process