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EFCOpt Class Reference

The EFCOpt class implements eigenvector following as described by Baker in J. More...

#include <efc.h>

Inheritance diagram for EFCOpt

[legend]Collaboration diagram for EFCOpt:

[legend]List of all members.

Public Methods
	EFCOpt (const Ref< KeyVal > &)
	The KeyVal constructor reads the following keywords:. More...
	EFCOpt (StateIn &)
	~EFCOpt ()
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. More...
void	apply_transform (const Ref< NonlinearTransform > &)
void	init ()
	Initialize the optimizer.
int	update ()
	Take a step. More...
Protected Attributes
int	tstate
int	modef
double	maxabs_gradient
double	convergence_
double	accuracy_
RefSymmSCMatrix	hessian_
Ref<HessianUpdate>	update_
RefSCVector	last_mode_

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Detailed Description

The EFCOpt class implements eigenvector following as described by Baker in J.

Comput. Chem., Vol 7, No 4, 385-395, 1986.

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Constructor & Destructor Documentation

EFCOpt::EFCOpt ( const Ref< KeyVal > & )

The KeyVal constructor reads the following keywords:. update This gives an HessianUpdate object. The default is to not update the hessian. transition_state If this is true than a transition state search will be performed. The default is false. mode_following If this is true, then the initial search direction for a transition state search will be choosen to similar to the first coordinate of the Function. The default is false. hessian By default, the guess hessian is obtained from the Function object. This keyword specifies an lower triangle array (the second index must be less than or equal to than the first) that replaces the guess hessian. If some of the elements are not given, elements from the guess hessian will be used. accuracy The accuracy with which the first gradient will be computed. If this is too large, it may be necessary to evaluate the first gradient point twice. If it is too small, it may take longer to evaluate the first point. The default is 0.0001.

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Member Function Documentation

void EFCOpt::save_data_state ( StateOut & s ) [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 Optimize.

int EFCOpt::update ( ) [virtual]

Take a step. Returns 1 if the optimization has converged, otherwise 0. Reimplemented from Optimize.

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The documentation for this class was generated from the following file:

• efc.h

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