PartitionedRFO#

class optking.stepAlgorithms.PartitionedRFO(molsys, history, params)[source]#

Bases: RFO

Partitions the gradient augmented Hessian into eigenvectors to maximize along (direction of the TS) and minimize along all other directions. Rational Function or (2x2 Pade approximation)

Methods Summary

`step`(fq, H, args, *kwargs)	Basic form of the algorithm
`supports_trust_region`()	Historically has not supported a trust region.

Methods Documentation

step(fq, H, *args, **kwargs)[source]#: Basic form of the algorithm

supports_trust_region()[source]#: Historically has not supported a trust region. TODO test turning on