QuasiNewtonRaphson

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

Bases: QuasiNewtonOptimization

Methods Summary

step([fq, H])

Basic NR step.

Methods Documentation

step(fq=None, H=None, *args, **kwargs)

Basic NR step. Hinv fq = dq :param fq: :type fq: np.ndarray :param H: :type H: np.ndarray