RestrictedStepRFO

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

Bases: RFO

Rational Function approximation (or 2x2 Pade approximation) for step. Uses Scaling Parameter to adjust step size analagous to the NR hessian shift parameter.

Methods Summary

step(fq, H, *args, **kawrgs)

The step is an eigenvector of the gradient augmented Hessian.

Methods Documentation

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

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