Skip site navigation (1)Skip section navigation (2)

FreeBSD Manual Pages

  
 
  

home | help
sc::Convergence(3)		     MPQC		    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_

   Additional Inherited	Members
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.

Version	2.3.1			Tue Sep	21 2021		    sc::Convergence(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

Want to link to this manual page? Use this URL:
<https://www.freebsd.org/cgi/man.cgi?query=sc_Convergence&sektion=3&manpath=FreeBSD+13.0-RELEASE+and+Ports>

home | help