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
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.
Author
- Generated automatically by Doxygen for MPQC from the source code.