QuasiNewtonOptimization

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

Bases: OptimizationAlgorithm, ABC

Methods Summary

expected_energy(step, grad, hess)	Quadratic energy model
requires()	Returns tuple with strings ('energy', 'gradient', 'hessian') for what the algorithm needs to compute a new point
take_step([fq, H, energy, return_str])	Compute step and take step

Methods Documentation

expected_energy(step, grad, hess)

Quadratic energy model

requires()

Returns tuple with strings (‘energy’, ‘gradient’, ‘hessian’) for what the algorithm needs to compute a new point

take_step(fq=None, H=None, energy=None, return_str=False, **kwargs)

Compute step and take step