votca::xtp::DIIS Class Reference

#include <diis.h>

Collaboration diagram for votca::xtp::DIIS:

Public Member Functions
void	Update (Index maxerrorindex, const Eigen::MatrixXd &errormatrix)
Eigen::VectorXd	CalcCoeff ()
void	setHistLength (Index length)
bool	Info ()

Private Attributes
bool	success = true
Index	histlength_
std::vector< std::vector< double > >	Diis_Bs_
std::vector< Eigen::MatrixXd >	errormatrixhist_

Detailed Description

Definition at line 33 of file diis.h.

Member Function Documentation

CalcCoeff()

Eigen::VectorXd votca::xtp::DIIS::CalcCoeff

(

)

Definition at line 53 of file diis.cc.

Info()

bool votca::xtp::DIIS::Info ( )

inline

Definition at line 40 of file diis.h.

setHistLength()

void votca::xtp::DIIS::setHistLength ( Index  length )

inline

Definition at line 38 of file diis.h.

Update()

void votca::xtp::DIIS::Update	(	Index	maxerrorindex,
		const Eigen::MatrixXd &	errormatrix
	)

Definition at line 29 of file diis.cc.

Member Data Documentation

Diis_Bs_

std::vector<std::vector<double> > votca::xtp::DIIS::Diis_Bs_

private

Definition at line 45 of file diis.h.

errormatrixhist_

std::vector<Eigen::MatrixXd> votca::xtp::DIIS::errormatrixhist_

private

Definition at line 46 of file diis.h.

histlength_

Index votca::xtp::DIIS::histlength_

private

Definition at line 44 of file diis.h.

success

bool votca::xtp::DIIS::success = true

private

Definition at line 43 of file diis.h.

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

• xtp/include/votca/xtp/diis.h
• xtp/src/libxtp/dftengine/diis.cc