sc_DIIS (3) - Linux Manuals

Command to display sc_DIIS manual in Linux: $ man 3 sc_DIIS

NAME

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

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:. .IP "n" 1c 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::SelfConsistentExtrapolation.

Author

Generated automatically by Doxygen for MPQC from the source code.