RFO

class optking.stepAlgorithms.RFO(molsys, history, params)[source]

Bases: QuasiNewtonOptimization, ABC

Standard RFO and base class for RS_RFO, P_RFO, RS_PRFO #TODO

Methods Summary

build_rfo_matrix(lower, upper, fq, H)

expected_energy(step, grad, hess)

RFO model - 2x2 Pade Approximation

Methods Documentation

static build_rfo_matrix(lower, upper, fq, H)[source]
expected_energy(step, grad, hess)[source]

RFO model - 2x2 Pade Approximation