DIISManager Class Reference

#include <diis_general.h>

Inheritance diagram for DIISManager:

List of all members.

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

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Constructor & Destructor Documentation

DIISManager::DIISManager

(

)

[protected]

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

DIISManager::~DIISManager

(

)

[protected, virtual]

References B, E_list, and F_list.

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Member Function Documentation

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

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

int DIISManager::GetNoOfIters

(

)

References IterCount.

Referenced by SCF_general::do_SCF_iterations().

int DIISManager::Initialize

(

int

noOfIters

)

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

Referenced by SCF_general::do_SCF_iterations().

int DIISManager::RemoveOldestIteration

(

)

[protected]

References B, and IterCount.

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

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Member Data Documentation

ergo_real* DIISManager::B [protected]

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

normalMatrix** DIISManager::E_list[2] [protected]

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

symmMatrix** DIISManager::F_list[2] [protected]

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

int DIISManager::IterCount [protected]

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

int DIISManager::MatrixDimension [protected]

int DIISManager::MaxNoOfIters [protected]

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

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

• source/scf/diis_general.h
• source/scf/diis_general.cc