votca::xtp::ConvergenceAcc Class Reference

#include <convergenceacc.h>

Collaboration diagram for votca::xtp::ConvergenceAcc:

Classes
struct	options

Public Types
enum	KSmode { closed , open , fractional }

Public Member Functions
void	Configure (const ConvergenceAcc::options &opt)
void	setLogger (Logger *log)
void	PrintConfigOptions () const
bool	isConverged () const
double	getDeltaE () const
void	setOverlap (AOOverlap &S, double etol)
double	getDIIsError () const
bool	getUseMixing () const
Eigen::MatrixXd	Iterate (const Eigen::MatrixXd &dmat, Eigen::MatrixXd &H, tools::EigenSystem &MOs, double totE)
tools::EigenSystem	SolveFockmatrix (const Eigen::MatrixXd &H) const
void	Levelshift (Eigen::MatrixXd &H, const Eigen::MatrixXd &MOs_old) const
Eigen::MatrixXd	DensityMatrix (const tools::EigenSystem &MOs) const

Private Member Functions
Eigen::MatrixXd	DensityMatrixGroundState (const Eigen::MatrixXd &MOs) const
Eigen::MatrixXd	DensityMatrixGroundState_unres (const Eigen::MatrixXd &MOs) const
Eigen::MatrixXd	DensityMatrixGroundState_frac (const tools::EigenSystem &MOs) const

Private Attributes
options	opt_
bool	usedmixing_ = true
double	diiserror_ = std::numeric_limits<double>::max()
Logger *	log_
const AOOverlap *	S_
Eigen::MatrixXd	Sminusahalf
std::vector< Eigen::MatrixXd >	mathist_
std::vector< Eigen::MatrixXd >	dmatHist_
std::vector< double >	totE_
Index	nocclevels_
Index	maxerrorindex_ = 0
double	maxerror_ = 0.0
ADIIS	adiis_
DIIS	diis_

Detailed Description

Definition at line 36 of file convergenceacc.h.

Member Enumeration Documentation

KSmode

enum votca::xtp::ConvergenceAcc::KSmode

Enumerator
closed
open
fractional

Definition at line 38 of file convergenceacc.h.

Member Function Documentation

Configure()

void votca::xtp::ConvergenceAcc::Configure ( const ConvergenceAcc::options &  opt )

inline

Definition at line 56 of file convergenceacc.h.

DensityMatrix()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrix

(

const tools::EigenSystem &

MOs

)

const

Definition at line 200 of file convergenceacc.cc.

DensityMatrixGroundState()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrixGroundState ( const Eigen::MatrixXd &  MOs ) const

private

Definition at line 213 of file convergenceacc.cc.

DensityMatrixGroundState_frac()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrixGroundState_frac ( const tools::EigenSystem &  MOs ) const

private

Definition at line 230 of file convergenceacc.cc.

DensityMatrixGroundState_unres()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::DensityMatrixGroundState_unres ( const Eigen::MatrixXd &  MOs ) const

private

Definition at line 220 of file convergenceacc.cc.

getDeltaE()

double votca::xtp::ConvergenceAcc::getDeltaE ( ) const

inline

Definition at line 80 of file convergenceacc.h.

getDIIsError()

double votca::xtp::ConvergenceAcc::getDIIsError ( ) const

inline

Definition at line 89 of file convergenceacc.h.

getUseMixing()

bool votca::xtp::ConvergenceAcc::getUseMixing ( ) const

inline

Definition at line 91 of file convergenceacc.h.

isConverged()

bool votca::xtp::ConvergenceAcc::isConverged ( ) const

inline

Definition at line 71 of file convergenceacc.h.

Iterate()

Eigen::MatrixXd votca::xtp::ConvergenceAcc::Iterate	(	const Eigen::MatrixXd &	dmat,
		Eigen::MatrixXd &	H,
		tools::EigenSystem &	MOs,
		double	totE
	)

Definition at line 38 of file convergenceacc.cc.

Levelshift()

void votca::xtp::ConvergenceAcc::Levelshift	(	Eigen::MatrixXd &	H,
		const Eigen::MatrixXd &	MOs_old
	)		const

Definition at line 181 of file convergenceacc.cc.

PrintConfigOptions()

void votca::xtp::ConvergenceAcc::PrintConfigOptions

(

)

const

Definition at line 134 of file convergenceacc.cc.

setLogger()

void votca::xtp::ConvergenceAcc::setLogger ( Logger *  log )

inline

Definition at line 67 of file convergenceacc.h.

setOverlap()

void votca::xtp::ConvergenceAcc::setOverlap	(	AOOverlap &	S,
		double	etol
	)

Definition at line 26 of file convergenceacc.cc.

SolveFockmatrix()

tools::EigenSystem votca::xtp::ConvergenceAcc::SolveFockmatrix

(

const Eigen::MatrixXd &

H

)

const

Definition at line 163 of file convergenceacc.cc.

Member Data Documentation

adiis_

ADIIS votca::xtp::ConvergenceAcc::adiis_

private

Definition at line 122 of file convergenceacc.h.

diis_

DIIS votca::xtp::ConvergenceAcc::diis_

private

Definition at line 123 of file convergenceacc.h.

diiserror_

double votca::xtp::ConvergenceAcc::diiserror_ = std::numeric_limits<double>::max()

private

Definition at line 110 of file convergenceacc.h.

dmatHist_

std::vector<Eigen::MatrixXd> votca::xtp::ConvergenceAcc::dmatHist_

private

Definition at line 116 of file convergenceacc.h.

log_

Logger* votca::xtp::ConvergenceAcc::log_

private

Definition at line 111 of file convergenceacc.h.

mathist_

std::vector<Eigen::MatrixXd> votca::xtp::ConvergenceAcc::mathist_

private

Definition at line 115 of file convergenceacc.h.

maxerror_

double votca::xtp::ConvergenceAcc::maxerror_ = 0.0

private

Definition at line 121 of file convergenceacc.h.

maxerrorindex_

Index votca::xtp::ConvergenceAcc::maxerrorindex_ = 0

private

Definition at line 120 of file convergenceacc.h.

nocclevels_

Index votca::xtp::ConvergenceAcc::nocclevels_

private

Definition at line 119 of file convergenceacc.h.

opt_

options votca::xtp::ConvergenceAcc::opt_

private

Definition at line 101 of file convergenceacc.h.

S_

const AOOverlap* votca::xtp::ConvergenceAcc::S_

private

Definition at line 112 of file convergenceacc.h.

Sminusahalf

Eigen::MatrixXd votca::xtp::ConvergenceAcc::Sminusahalf

private

Definition at line 114 of file convergenceacc.h.

totE_

std::vector<double> votca::xtp::ConvergenceAcc::totE_

private

Definition at line 117 of file convergenceacc.h.

usedmixing_

bool votca::xtp::ConvergenceAcc::usedmixing_ = true

private

Definition at line 109 of file convergenceacc.h.

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

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