pele.transition_states.minima_from_ts

pele.transition_states.minima_from_ts(pot, xt, n=None, quench=None, **kwargs)

step off either side of a transition state and quench to find the minima

Parameters :

pot : potential object

xt : array

transition state coords

stepmin : float

initial guess for size of pushoff when stepping off the transition state

stepmax : float

maximum size of pushoff when stepping off the transition state

gdiff : float

criterion for choosing a step size. Try to choose a stepsize so that:

(gradpar - gradpar_ts) / gradpar_ts >= gdiff

where gradpar and gradpar_ts is the parallel component of the gradient after the step and at the top of the transition state

quenchRoutine : callable

routine to use to do the quenching

quenchParams : dict

parameters to pass to quenchRoutine

verbose : bool