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sc::DIIS Class Reference The DIIS class provides DIIS extrapolation. More... #include <diis.h> Inheritance diagram for sc::DIIS: [legend]Collaboration diagram for sc::DIIS: [legend]List of all members. Public Methods   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:. More...   ~DIIS () 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. More... int  extrapolate (const Ref< SCExtrapData > &data, const Ref< SCExtrapError > &error) void  start_extrapolation () void  reinitialize () Protected Methods 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:. 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::SelfConsistentExtrapolation. The documentation for this class was generated from the following file: diis.h