ImageRFO

class optking.stepAlgorithms.ImageRFO(molsys, history, params)

Bases: RestrictedStepRFO

Methods Summary

assess_previous_step()	Determine whether the last step was acceptable, prints summary and change trust radius
step(fq, H, *args, **kwargs)	The step is an eigenvector of the gradient augmented Hessian.
supports_trust_region()	Returns boolean for whether a trust region should be used with this method

Methods Documentation

assess_previous_step()

Determine whether the last step was acceptable, prints summary and change trust radius

step(fq, H, *args, **kwargs)

The step is an eigenvector of the gradient augmented Hessian. Looks for the lowest eigenvalue / eigenvector that is normalizable. If rfo_follow_root the previous root/step is considered first

supports_trust_region()

Returns boolean for whether a trust region should be used with this method