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Man Pages


Manual Reference Pages  -  SC_DIIS (3)

NAME

sc::DIIS - The DIIS class provides DIIS extrapolation.

CONTENTS

Synopsis

SYNOPSIS

#include <diis.h>

Inherits sc::SelfConsistentExtrapolation.

    Public Member Functions

    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:     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.     int extrapolate (const Ref< SCExtrapData > &data, const Ref< SCExtrapError > &error)    
void start_extrapolation ()    
void reinitialize ()    
void print (std::ostream &=ExEnv::out0()) const
Override DescribedClass::print.

    Protected Member Functions

    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

    Additional Inherited Members

Detailed Description

The DIIS class provides DIIS extrapolation.

Constructor & Destructor Documentation

sc::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.

Member Function Documentation

void sc::DIIS::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.

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Version 2.3.1 SC::DIIS (3) Sun Apr 3 2016

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