sc_DIIS man page

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

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

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Info

Fri May 6 2016 Version 2.3.1 MPQC