#include <diis.h>
Inheritance diagram for sc::DIIS:
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 |
The DIIS KeyVal constructor recognizes the following keywords:.
n
start
damping_factor
ngroup
ngroupdiis
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.