OEOptType

This namespace contains constants describing the type of optimization method to be used.

BFGS

This flag sets the Broyden–Fletcher–Goldfarb–Shanno (BFGS) optimizer. It is the default optimizer in Szybki.

CG

This flag selects the conjugate gradient optimizer instead of the default OEOptType_BFGS.

SD

This flag selects the steepest descent optimizer.

SD_BFGS

This flag selects 5 steps of OEOptType_SD pre-optimization followed by complete BFGS optimization.

SD_CG

This flag selects 5 steps of OEOptType_SD pre-optimization followed by complete CG optimization.

NEWTON

This flag selects Newton optimizer. It includes 1-20 steps of OEOptType_SD preconditioning depending on initial gradients and the size of the input molecule.