sc::DIIS(3) | MPQC | sc::DIIS(3) |
sc::DIIS - The DIIS class provides DIIS extrapolation.
#include <diis.h>
Inherits sc::SelfConsistentExtrapolation.
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.
void init ()
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
The DIIS class provides DIIS extrapolation.
The DIIS KeyVal constructor recognizes the following keywords:
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.
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Sun Oct 4 2020 | Version 2.3.1 |