sc::EFCOpt(3) | MPQC | sc::EFCOpt(3) |
sc::EFCOpt - The EFCOpt class implements eigenvector following as described by Baker in J.
#include <efc.h>
Inherits sc::Optimize.
EFCOpt (const Ref< KeyVal > &)
The KeyVal constructor reads the following keywords: EFCOpt
(StateIn &)
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order
that the StateIn CTOR initializes them. void apply_transform
(const Ref< NonlinearTransform > &)
void init ()
Initialize the optimizer. int update ()
Take a step.
int tstate
int modef
double maxabs_gradient
double convergence_
double accuracy_
RefSymmSCMatrix hessian_
Ref< HessianUpdate > update_
RefSCVector last_mode_
The EFCOpt class implements eigenvector following as described by Baker in J.
Comput. Chem., Vol 7, No 4, 385-395, 1986.
The KeyVal constructor reads the following keywords:
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
Take a step. Returns 1 if the optimization has converged, otherwise 0.
Implements sc::Optimize.
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Sun Oct 4 2020 | Version 2.3.1 |