The DIIS class provides DIIS extrapolation. More...
#include <math/optimize/diis.h>
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: More... | |
| 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 (Ref< SCExtrapData > data=0) |
| This must be called if the extrapolation object is to be used again. More... | |
| void | print (std::ostream &=ExEnv::out0()) const |
| Override DescribedClass::print. | |
 Public Member Functions inherited from sc::SelfConsistentExtrapolation | |
| SelfConsistentExtrapolation (StateIn &) | |
| SelfConsistentExtrapolation (const Ref< KeyVal > &) | |
The only keyword read is tolerance, which is usually not needed since the objects using SelfConsistentExtrapolation should set the tolerances as needed. More... | |
| 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... | |
| void | set_tolerance (double t) |
| double | tolerance () |
| double | error () |
| int | converged () |
| Public Member Functions inherited from sc::SavableState | |
| SavableState & | operator= (const SavableState &) |
| void | save_state (StateOut &) |
| Save the state of the object as specified by the StateOut object. More... | |
| void | save_object_state (StateOut &) |
| This can be used for saving state when the exact type of the object is known for both the save and the restore. More... | |
| virtual void | save_vbase_state (StateOut &) |
| Save the virtual bases for the object. More... | |
| Public Member Functions inherited from sc::DescribedClass | |
| DescribedClass (const DescribedClass &) | |
| DescribedClass & | operator= (const DescribedClass &) |
| ClassDesc * | class_desc () const MPQC__NOEXCEPT |
| This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More... | |
| const char * | class_name () const |
| Return the name of the object's exact type. | |
| int | class_version () const |
| Return the version of the class. | |
| Ref< DescribedClass > | ref () |
| Return this object wrapped up in a Ref smart pointer. More... | |
| Public Member Functions inherited from sc::RefCount | |
| size_t | identifier () const |
| Return the unique identifier for this object that can be compared for different objects of different types. More... | |
| int | lock_ptr () const |
| Lock this object. | |
| int | unlock_ptr () const |
| Unlock this object. | |
| void | use_locks (bool inVal) |
| start and stop using locks on this object | |
| refcount_t | nreference () const |
| Return the reference count. | |
| refcount_t | reference () |
| Increment the reference count and return the new count. | |
| refcount_t | dereference () |
| Decrement the reference count and return the new count. | |
| int | managed () const |
| void | unmanage () |
| Turn off the reference counting mechanism for this object. More... | |
Protected Member Functions | |
| void | init () |
| Protected Member Functions inherited from sc::SelfConsistentExtrapolation | |
| void | set_error (double e) |
| Protected Member Functions inherited from sc::SavableState | |
| SavableState (const SavableState &) | |
| SavableState (StateIn &) | |
| Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above. More... | |
| Protected Member Functions inherited from sc::RefCount | |
| RefCount (const RefCount &) | |
| RefCount & | operator= (const RefCount &) |
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 |
Additional Inherited Members | |
| Static Public Member Functions inherited from sc::SavableState | |
| static void | save_state (SavableState *s, StateOut &) |
| static SavableState * | restore_state (StateIn &si) |
| Restores objects saved with save_state. More... | |
| static SavableState * | key_restore_state (StateIn &si, const char *keyword) |
| Like restore_state, but keyword is used to override values while restoring. | |
| static SavableState * | dir_restore_state (StateIn &si, const char *objectname, const char *keyword=0) |
Detailed Description
Constructor & Destructor Documentation
◆ DIIS()
The DIIS KeyVal constructor recognizes the following keywords:
nThis integer maximum number of data sets to retain. The default is 5.
startThe DIIS extrapolation will begin on the iteration given by this integer. The default is 1.
damping_factorThis nonnegative floating point number is used to dampen the DIIS extrapolation. The default is 0.0.
mixing_fractionThis 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.
ngroupThe 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.
ngroupdiisThe number of DIIS extrapolations to do at the beginning of an iteration group. See the documentation for ngroup.
Member Function Documentation
◆ reinitialize()
|
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.
◆ save_data_state()
|
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::SavableState.
The documentation for this class was generated from the following file:
- src/lib/math/optimize/diis.h