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

   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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