OptimizationInterface#

class optking.stepAlgorithms.OptimizationInterface(molsys: Molsys, history: History, params: OptParams)[source]#

Bases: ABC

Declares that ALL OptKing optimization methods/algorithms will have a self.take_step() method. All methods must be able to determine what the next step to take should be given a history. See take_step() docstring for details.

Methods Summary

`step_metrics`(dq, fq, H)
`take_step`([fq, H, energy])	Method skeleton (for example see OptimizationAlgorithm) 1.

Methods Documentation

step_metrics(dq, fq, H)[source]#

abstract take_step(fq=None, H=None, energy=None, **kwargs) → tuple[ndarray, str] | ndarray[source]#: Method skeleton (for example see OptimizationAlgorithm) 1. Choose what kind of step should take place next 2. take step 3. displace molsys 4. update history (trim history as applicable) 5. return step taken