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

Methods Documentation

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