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DIIS Class Reference

The DIIS class provides DIIS extrapolation. More...

#include <diis.h>

Inheritance diagram for DIIS

[legend]Collaboration diagram for DIIS:

[legend]List of all members.

Public Methods
	DIIS (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1)
	DIIS (StateIn &)
	DIIS (const Ref< KeyVal > &)
	The DIIS KeyVal constructor recognizes the following keywords:. More...
	~DIIS ()
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...
int	extrapolate (const Ref< SCExtrapData > &data, const Ref< SCExtrapError > &error)
void	start_extrapolation ()
void	reinitialize ()
Protected Methods
void	init ()
Protected Attributes
int	start
int	ndiis
int	iter
int	ngroup
int	ngroupdiis
double	damping_factor
double*	btemp
double**	bold
double**	bmat
Ref<SCExtrapData>	dtemp_data
Ref<SCExtrapError>	dtemp_error
Ref<SCExtrapData>	Ldata
Ref<SCExtrapData>*	diism_data
Ref<SCExtrapError>*	diism_error

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Detailed Description

The DIIS class provides DIIS extrapolation.

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Constructor & Destructor Documentation

DIIS::DIIS ( const Ref< KeyVal > & )

The DIIS KeyVal constructor recognizes the following keywords:. n This integer maximum number of data sets to retain. The default is 5. start The DIIS extrapolation will begin on the iteration given by this integer. The default is 1. damping_factor This nonnegative floating point number is used to dampen the DIIS extrapolation. The default is 0.0. ngroup The number of iterations in a DIIS group. DIIS extrapolation is only used for the first ngroupdiis of these interations. The default is 1. If ngroup is 1 and ngroupdiis is greater than 0, then DIIS will be used on all iterations after and including the start iteration. ngroupdiis The number of DIIS extrapolations to do at the beginning of an iteration group. See the documentation for ngroup.

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Member Function Documentation

void DIIS::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 SelfConsistentExtrapolation.

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

• diis.h

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