OptimizationInterface
- class optking.stepAlgorithms.OptimizationInterface(molsys, history, params)[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