DOKK / manpages / debian 12 / libsc-doc / sc_Convergence.3.en
sc::Convergence(3) MPQC sc::Convergence(3)

sc::Convergence - The Convergence class is used by the optimizer to determine when an optimization is converged.

#include <conv.h>

Inherits sc::SavableState.

Inherited by sc::MolEnergyConvergence.


Convergence (double tolerance)
Convergence (StateIn &)
Convergence (const Ref< KeyVal > &)
The KeyVal constructor reads the following keywords: 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. virtual void get_grad (const Ref< Function > &)
Set the current gradient and displacement. virtual void get_x (const Ref< Function > &)
virtual void set_nextx (const RefSCVector &)
virtual void reset ()
Set the current gradient and displacement to null. virtual int converged ()
Return nonzero if the optimization has converged.


void check_conv (const char *heading, double val, double bound, int &pass, int &fail)
void set_defaults ()


RefSCVector grad_
RefSCVector x_
RefSCVector nextx_
int use_max_disp_
double max_disp_
int use_max_grad_
double max_grad_
int use_rms_disp_
double rms_disp_
int use_rms_grad_
double rms_grad_
int use_graddisp_
double graddisp_

The Convergence class is used by the optimizer to determine when an optimization is converged.

The KeyVal input for Convergence is given below. Giving none of these keywords is the same as giving the following input:



  conv<Convergence>: (


    max_disp = 1.0e-6


    max_grad = 1.0e-6


    graddisp = 1.0e-6


  )

The KeyVal constructor reads the following keywords:

max_disp
The value of the maximum displacement must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.
max_grad
The value of the maximum gradient must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.
rms_disp
The value of the RMS of the displacements must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.
rms_grad
The value of the RMS of the gradients must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.
graddisp
The value of the scalar product of the gradient vector with the displacement vector must be less then the value of this keyword for the calculation to be converged. The default is to not check this parameter. However, if no other keyword are given, default convergence parameters are chosen as described above.

Return nonzero if the optimization has converged.

Reimplemented in sc::MolEnergyConvergence.

Set the current gradient and displacement.

Reimplemented in sc::MolEnergyConvergence.

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.

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Fri Dec 2 2022 Version 2.3.1