sc::Convergence(3) The Convergence class is used by the optimizer to determine when an optimization is converged.

SYNOPSIS


#include <conv.h>

Inherits sc::SavableState.

Inherited by sc::MolEnergyConvergence.

Public Member Functions


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.

Protected Member Functions


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

void set_defaults ()

Protected Attributes


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_

Detailed Description

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
  )


 

Constructor & Destructor Documentation

sc::Convergence::Convergence (const Ref< KeyVal > &)

The KeyVal constructor reads the following keywords:. .IP "max_disp" 1c 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.

Member Function Documentation

void sc::Convergence::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.

Reimplemented in sc::MolEnergyConvergence.

Author

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