votca::xtp::Density2Gyration Class Reference

#include <gyration.h>

Collaboration diagram for votca::xtp::Density2Gyration:

Public Member Functions
	Density2Gyration (Logger &log)
std::string	Identify ()
void	Initialize (tools::Property &options)
void	AnalyzeDensity (const Orbitals &orbitals)

Private Member Functions
void	ReportAnalysis (std::string label, const Gyrationtensor &gyro, const Eigen::SelfAdjointEigenSolver< Eigen::Matrix3d > &es)
void	AnalyzeGeometry (const QMMolecule &atoms)

Private Attributes
QMState	state_
bool	dostateonly_
std::string	integrationmethod_
std::string	gridsize_
Logger &	log_

Detailed Description

Definition at line 35 of file gyration.h.

Constructor & Destructor Documentation

Density2Gyration()

votca::xtp::Density2Gyration::Density2Gyration ( Logger & log )

inline

Definition at line 37 of file gyration.h.

Member Function Documentation

AnalyzeDensity()

void votca::xtp::Density2Gyration::AnalyzeDensity

(

const Orbitals &

orbitals

)

Definition at line 44 of file gyration.cc.

AnalyzeGeometry()

void votca::xtp::Density2Gyration::AnalyzeGeometry ( const QMMolecule & atoms )

private

Definition at line 94 of file gyration.cc.

Identify()

std::string votca::xtp::Density2Gyration::Identify ( )

inline

Definition at line 39 of file gyration.h.

Initialize()

void votca::xtp::Density2Gyration::Initialize

(

tools::Property &

options

)

Definition at line 35 of file gyration.cc.

ReportAnalysis()

void votca::xtp::Density2Gyration::ReportAnalysis ( std::string label, const Gyrationtensor & gyro, const Eigen::SelfAdjointEigenSolver< Eigen::Matrix3d > & es )

private

Definition at line 119 of file gyration.cc.

Member Data Documentation

dostateonly_

bool votca::xtp::Density2Gyration::dostateonly_

private

Definition at line 51 of file gyration.h.

gridsize_

std::string votca::xtp::Density2Gyration::gridsize_

private

Definition at line 53 of file gyration.h.

integrationmethod_

std::string votca::xtp::Density2Gyration::integrationmethod_

private

Definition at line 52 of file gyration.h.

log_

Logger& votca::xtp::Density2Gyration::log_

private

Definition at line 54 of file gyration.h.

state_

QMState votca::xtp::Density2Gyration::state_

private

Definition at line 50 of file gyration.h.

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

• xtp/include/votca/xtp/gyration.h
• xtp/src/libxtp/gyration.cc