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sc::DIIS(3)                          MPQC                          sc::DIIS(3)


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
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016                    sc::DIIS(3)

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