pele.transition_states._tstools#
- pele.transition_states._tstools.determine_pushoff()[source]
-
def determine_pushoff(pot, coords, vec, stepmin=0.01, **unused_kwargs):apply the pushoff along the direction vec
- pele.transition_states._tstools.minima_from_ts()[source]
-
def minima_from_ts(pot, xt, n=None, quench=None, stepmin=0.01, **kwargs):step off either side of a transition state and quench to find the minima
- Parameters:
- potpotential object
- xtarray
transition state coords
- narray
direction to step off
- quenchcallable
routine to use to do the quenching
- kwargsdict
parameters to pass to determine_pushoff