Provided by: libsc-doc_2.3.1-22build2_all 
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.
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.
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.
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.
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.
virtual void save_vbase_state (StateOut &)
Save the virtual bases for the object.
Public Member Functions inherited from sc::DescribedClass
DescribedClass (const DescribedClass &)
DescribedClass & operator= (const DescribedClass &)
ClassDesc * class_desc () const throw ()
This returns the unique pointer to the ClassDesc corresponding to the given type_info object.
const char * class_name () const
Return the name of the object's exact type.
int class_version () const
Return the version of the class.
Public Member Functions inherited from sc::RefCount
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.
int managed () const
Return 1 if the object is managed. Otherwise return 0.
Public Member Functions inherited from sc::Identity
Identifier identifier ()
Return the Identifier for this argument.
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.
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 * btemp
double ** bold
double ** bmat
Ref< SCExtrapData > dtemp_data
Ref< SCExtrapError > dtemp_error
Ref< SCExtrapData > Ldata
Ref< SCExtrapData > * diism_data
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.
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
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
int sc::DIIS::extrapolate (const Ref< SCExtrapData > & data, const Ref< SCExtrapError > & error) [virtual]
Implements sc::SelfConsistentExtrapolation.
void sc::DIIS::print (std::ostream & = ExEnv::out0()) const [virtual]
Override DescribedClass::print.
Reimplemented from sc::DescribedClass.
void sc::DIIS::reinitialize () [virtual]
Implements sc::SelfConsistentExtrapolation.
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::SavableState.
void sc::DIIS::start_extrapolation () [virtual]
Reimplemented from sc::SelfConsistentExtrapolation.
Author
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