QuasiNewtonOptimization

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

Bases: OptimizationAlgorithm, ABC

Methods Summary

expected_energy(dq, fq, H)	Quadratic energy model
requires(**kwargs)	Returns tuple with strings ('energy', 'gradient', 'hessian') for what the algorithm needs to compute a new point
supports_trust_region()	Returns boolean for whether a trust region should be used with this method
take_step([fq, H, energy, return_str])	Compute step and take step

Methods Documentation

expected_energy(dq, fq, H)

Quadratic energy model

requires(**kwargs)

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

supports_trust_region() → bool

Returns boolean for whether a trust region should be used with this method

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

Compute step and take step