DOKK / manpages / debian 11 / libsc-doc / sc_GDIISOpt.3.en
sc::GDIISOpt(3) MPQC sc::GDIISOpt(3)

sc::GDIISOpt

Inherits sc::Optimize.


GDIISOpt (const Ref< KeyVal > &)
GDIISOpt (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 init ()
Initialize the optimizer. int update ()
Take a step.


int nsave
int diis_iter
double maxabs_gradient
double convergence_
double accuracy_
RefSCVector * coords_
RefSCVector * grad_
RefSCVector * error_
RefSymmSCMatrix ihessian_
Ref< HessianUpdate > update_

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