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| sc::GDIISOpt(3) | MPQC | sc::GDIISOpt(3) |
NAME
sc::GDIISOptSYNOPSIS
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::init () [virtual]
Initialize the optimizer.Reimplemented from sc::Optimize.
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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