ThreePointEnergy

class optking.linesearch.ThreePointEnergy(molsys, history, params)[source]

Bases: LineSearch

Methods Summary

compute_distance()

expected_energy(**kwargs)

Linesearch Algorithms should be able to compute the expected energy based only on the Points.

fit()

Three point parabolic fit. Returns the next point in linesearch. :returns: * step_size (float) -- distance to the next point * converged (boolean) -- True if stepsize is distance to the projected minimum. False if linsearch goes on.

requires()

reset()

step([fq, energy])

Determine the new step to take in the linesearch procedure.

Methods Documentation

compute_distance()[source]
expected_energy(**kwargs)[source]

Linesearch Algorithms should be able to compute the expected energy based only on the Points.

fit()[source]

Three point parabolic fit. Returns the next point in linesearch. :returns: * step_size (float) – distance to the next point

  • converged (boolean) – True if stepsize is distance to the projected minimum. False if linsearch goes on

requires()[source]
reset()[source]
step(fq=None, energy=None, **kwargs)[source]

Determine the new step to take in the linesearch procedure. (Could be stepping backwards from the previous point).

Parameters

  • fq (np.ndarary) –

  • energy (float) –

  • kwargs –

Returns

np.ndarray

Return type

new step