ergo
DIISManager Class Reference

#include <diis_general.h>

Inheritance diagram for DIISManager:
DIISManagerRestricted DIISManagerUnrestricted

Public Member Functions

int Initialize (int noOfIters)
int GetNoOfIters ()

Protected Member Functions

 DIISManager ()
virtual ~DIISManager ()
ergo_real DoScalarProductOfErrorMatrices (const normalMatrix &E1, const normalMatrix &E2)
int RemoveOldestIteration ()

Protected Attributes

symmMatrix ** F_list [2]
normalMatrix ** E_list [2]
int MaxNoOfIters
int MatrixDimension
int IterCount
ergo_real * B

Constructor & Destructor Documentation

◆ DIISManager()

DIISManager::DIISManager ( )
protected

References B, E_list, F_list, IterCount, and MaxNoOfIters.

Referenced by DIISManagerRestricted::DIISManagerRestricted(), and DIISManagerUnrestricted::DIISManagerUnrestricted().

◆ ~DIISManager()

DIISManager::~DIISManager ( )
protectedvirtual

References B, E_list, and F_list.

Member Function Documentation

◆ DoScalarProductOfErrorMatrices()

ergo_real DIISManager::DoScalarProductOfErrorMatrices ( const normalMatrix & E1,
const normalMatrix & E2 )
protected

References mat::MatrixGeneral< real, matri >::trace_ab().

Referenced by DIISManagerRestricted::AddIterationToList(), and DIISManagerUnrestricted::AddIterationToList().

◆ GetNoOfIters()

int DIISManager::GetNoOfIters ( )

References IterCount.

◆ Initialize()

int DIISManager::Initialize ( int noOfIters)

References B, do_output(), E_list, F_list, LOG_AREA_SCF, LOG_CAT_ERROR, and MaxNoOfIters.

◆ RemoveOldestIteration()

int DIISManager::RemoveOldestIteration ( )
protected

References B, and IterCount.

Referenced by DIISManagerRestricted::AddIterationToList(), and DIISManagerUnrestricted::AddIterationToList().

Member Data Documentation

◆ B

ergo_real* DIISManager::B
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), Initialize(), RemoveOldestIteration(), and ~DIISManager().

◆ E_list

normalMatrix** DIISManager::E_list[2]
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), Initialize(), and ~DIISManager().

◆ F_list

symmMatrix** DIISManager::F_list[2]
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), Initialize(), and ~DIISManager().

◆ IterCount

int DIISManager::IterCount
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManagerRestricted::ClearList(), DIISManagerUnrestricted::ClearList(), DIISManager(), DIISManagerUnrestricted::GetCombinedFockMatrices(), DIISManagerRestricted::GetCombinedFockMatrix(), GetNoOfIters(), and RemoveOldestIteration().

◆ MatrixDimension

int DIISManager::MatrixDimension
protected

◆ MaxNoOfIters

int DIISManager::MaxNoOfIters
protected

Referenced by DIISManagerRestricted::AddIterationToList(), DIISManagerUnrestricted::AddIterationToList(), DIISManager(), and Initialize().

The documentation for this class was generated from the following files: