DIISManagerUnrestricted Class Reference

#include <diis_unrestricted.h>

Inheritance diagram for DIISManagerUnrestricted:

Public Member Functions
	DIISManagerUnrestricted ()
	~DIISManagerUnrestricted ()
int	AddIterationToList (symmMatrix &F_alpha, symmMatrix &F_beta, normalMatrix &E_alpha, normalMatrix &E_beta)
int	ClearList ()
int	GetCombinedFockMatrices (symmMatrix &result_alpha, symmMatrix &result_beta)
Public Member Functions inherited from DIISManager
int	Initialize (int noOfIters)
int	GetNoOfIters ()

Additional Inherited Members
Protected Member Functions inherited from DIISManager
	DIISManager ()
virtual	~DIISManager ()
ergo_real	DoScalarProductOfErrorMatrices (const normalMatrix &E1, const normalMatrix &E2)
int	RemoveOldestIteration ()
Protected Attributes inherited from DIISManager
symmMatrix **	F_list [2]
normalMatrix **	E_list [2]
int	MaxNoOfIters
int	MatrixDimension
int	IterCount
ergo_real *	B

Constructor & Destructor Documentation

DIISManagerUnrestricted::DIISManagerUnrestricted

(

)

DIISManagerUnrestricted::~DIISManagerUnrestricted

(

)

References ClearList().

Member Function Documentation

int DIISManagerUnrestricted::AddIterationToList	(	symmMatrix &	F_alpha,
		symmMatrix &	F_beta,
		normalMatrix &	E_alpha,
		normalMatrix &	E_beta
	)

References DIISManager::B, do_output(), DIISManager::DoScalarProductOfErrorMatrices(), DIISManager::E_list, DIISManager::F_list, DIISManager::IterCount, LOG_AREA_SCF, LOG_CAT_INFO, DIISManager::MaxNoOfIters, Util::TimeMeter::print(), and DIISManager::RemoveOldestIteration().

int DIISManagerUnrestricted::ClearList

(

)

References DIISManager::E_list, DIISManager::F_list, and DIISManager::IterCount.

Referenced by ~DIISManagerUnrestricted().

int DIISManagerUnrestricted::GetCombinedFockMatrices	(	symmMatrix &	result_alpha,
		symmMatrix &	result_beta
	)

References DIISManager::B, do_output(), DIISManager::F_list, DIISManager::IterCount, LOG_AREA_SCF, LOG_CAT_ERROR, and solve_linear_equation_system().

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

• source/scf/diis_unrestricted.h
• source/scf/diis_unrestricted.cc