sc::DIIS Class Reference
The DIIS class provides DIIS extrapolation. More...
#include <math/optimize/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, double mf=0) | |
| 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 (Ref< SCExtrapData > data=0) |
| This must be called if the extrapolation object is to be used again. | |
| 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 | mixing_fraction |
| double * | btemp |
| double ** | bold |
| double ** | bmat |
| Ref< SCExtrapData > | Ldata |
| Ref< SCExtrapData > * | diism_data |
| Ref< SCExtrapData > * | diism_datain |
| Ref< SCExtrapError > * | diism_error |
Detailed Description
The DIIS class provides DIIS extrapolation.
Constructor & Destructor Documentation
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.
mixing_fraction- This floating point number in [0,1] is used to dampen the DIIS extrapolation by mixing the input data with the output data for each iteration. The default is 0.0, which performs no mixing. The approach described in Kerker, Phys. Rev. B, 23, p3082, 1981.
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.
| void sc::DIIS::reinitialize | ( | Ref< SCExtrapData > | data = 0 |
) | [virtual] |
This must be called if the extrapolation object is to be used again.
It should also be called before the first use of the object, if initial data needs to be given to the algorithm. The data object will be copied.
Implements sc::SelfConsistentExtrapolation.
The documentation for this class was generated from the following file:
- src/lib/math/optimize/diis.h