sc_GDIISOpt man page

sc::GDIISOpt

Synopsis

Inherits sc::Optimize.

Public Member Functions

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.

Protected Attributes

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

Additional Inherited Members

Member Function Documentation

void sc::GDIISOpt::save_data_state (StateOut &) [virtual]

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.

int sc::GDIISOpt::update () [virtual]

Take a step. Returns 1 if the optimization has converged, otherwise 0.

Implements sc::Optimize.

Author

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Info

Fri Aug 4 2017 Version 2.3.1 MPQC