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

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                                      sc::DIIS(3)

sc::DIIS::DIIS(constRef<KeyVal>&)
       The DIISKeyVal 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.

       The DIIS class provides DIIS extrapolation.

voidsc::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.

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

       #include <diis.h>

       Inherits sc::SelfConsistentExtrapolation.

   PublicMemberFunctionsDIIS (int strt=1, int ndi=5, double dmp=0, int ngr=1, int ngrdiis=1)
       DIIS (StateIn &)
       DIIS (const Ref< KeyVal > &)
           The DIISKeyVal 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.

   ProtectedMemberFunctions
       void init ()

   ProtectedAttributes
       int start
       int ndiis
       int iter
       int ngroup
       int ngroupdiis
       double damping_factor
       double * btemp
       double ** bold
       double ** bmatRef< SCExtrapData > dtemp_dataRef< SCExtrapError > dtemp_errorRef< SCExtrapData > LdataRef< SCExtrapData > * diism_dataRef< SCExtrapError > * diism_errorAdditionalInheritedMembers