sc::convergence(3)
NAME
sc::Convergence - 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:.
- 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.
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.
Author
- Generated automatically by Doxygen for MPQC from the source code.