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

Sat Feb 11 2017 Version 2.3.1 MPQC