votca::xtp::RPA Class Reference

#include <rpa.h>

Collaboration diagram for votca::xtp::RPA:

Classes
struct	rpa_eigensolution

Public Member Functions
	RPA (Logger &log, const TCMatrix_gwbse &Mmn)
void	configure (Index homo, Index rpamin, Index rpamax)
double	getEta () const
Eigen::MatrixXd	calculate_epsilon_i (double frequency) const
Eigen::MatrixXd	calculate_epsilon_r (double frequency) const
Eigen::MatrixXd	calculate_epsilon_r (std::complex< double > frequency) const
const Eigen::VectorXd &	getRPAInputEnergies () const
void	setRPAInputEnergies (const Eigen::VectorXd &rpaenergies)
void	UpdateRPAInputEnergies (const Eigen::VectorXd &dftenergies, const Eigen::VectorXd &gwaenergies, Index qpmin)
rpa_eigensolution	Diagonalize_H2p () const

Private Member Functions
template<bool imag>
Eigen::MatrixXd	calculate_epsilon (double frequency) const
Eigen::VectorXd	Calculate_H2p_AmB () const
Eigen::MatrixXd	Calculate_H2p_ApB () const
Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd >	Diagonalize_H2p_C (const Eigen::MatrixXd &C) const
void	ShiftUncorrectedEnergies (const Eigen::VectorXd &dftenergies, Index qpmin, Index gwsize)
double	getMaxCorrection (const Eigen::VectorXd &dftenergies, Index min, Index max) const

Private Attributes
Index	homo_
Index	rpamin_
Index	rpamax_
const double	eta_ = 0.0001
Eigen::VectorXd	energies_
Logger &	log_
const TCMatrix_gwbse &	Mmn_

Detailed Description

Definition at line 35 of file rpa.h.

Constructor & Destructor Documentation

RPA()

votca::xtp::RPA::RPA ( Logger &  log, const TCMatrix_gwbse &  Mmn  )

inline

Definition at line 37 of file rpa.h.

Member Function Documentation

calculate_epsilon()

template<bool imag>

template Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon< false > ( double  frequency ) const

private

Definition at line 74 of file rpa.cc.

calculate_epsilon_i()

Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon_i ( double  frequency ) const

inline

Definition at line 47 of file rpa.h.

calculate_epsilon_r() [1/2]

Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon_r ( double  frequency ) const

inline

Definition at line 51 of file rpa.h.

calculate_epsilon_r() [2/2]

Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon_r

(

std::complex< double >

frequency

)

const

Definition at line 119 of file rpa.cc.

Calculate_H2p_AmB()

Eigen::VectorXd votca::xtp::RPA::Calculate_H2p_AmB ( ) const

private

Definition at line 205 of file rpa.cc.

Calculate_H2p_ApB()

Eigen::MatrixXd votca::xtp::RPA::Calculate_H2p_ApB ( ) const

private

Definition at line 220 of file rpa.cc.

configure()

void votca::xtp::RPA::configure ( Index  homo, Index  rpamin, Index  rpamax  )

inline

Definition at line 39 of file rpa.h.

Diagonalize_H2p()

RPA::rpa_eigensolution votca::xtp::RPA::Diagonalize_H2p

(

)

const

Definition at line 157 of file rpa.cc.

Diagonalize_H2p_C()

Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > votca::xtp::RPA::Diagonalize_H2p_C ( const Eigen::MatrixXd &  C ) const

private

Definition at line 243 of file rpa.cc.

getEta()

double votca::xtp::RPA::getEta ( ) const

inline

Definition at line 45 of file rpa.h.

getMaxCorrection()

double votca::xtp::RPA::getMaxCorrection ( const Eigen::VectorXd &  dftenergies, Index  min, Index  max  ) const

private

Definition at line 63 of file rpa.cc.

getRPAInputEnergies()

const Eigen::VectorXd & votca::xtp::RPA::getRPAInputEnergies ( ) const

inline

Definition at line 57 of file rpa.h.

setRPAInputEnergies()

void votca::xtp::RPA::setRPAInputEnergies ( const Eigen::VectorXd &  rpaenergies )

inline

Definition at line 59 of file rpa.h.

ShiftUncorrectedEnergies()

void votca::xtp::RPA::ShiftUncorrectedEnergies ( const Eigen::VectorXd &  dftenergies, Index  qpmin, Index  gwsize  )

private

Definition at line 48 of file rpa.cc.

UpdateRPAInputEnergies()

void votca::xtp::RPA::UpdateRPAInputEnergies	(	const Eigen::VectorXd &	dftenergies,
		const Eigen::VectorXd &	gwaenergies,
		Index	qpmin
	)

Definition at line 30 of file rpa.cc.

Member Data Documentation

energies_

Eigen::VectorXd votca::xtp::RPA::energies_

private

Definition at line 83 of file rpa.h.

eta_

const double votca::xtp::RPA::eta_ = 0.0001

private

Definition at line 81 of file rpa.h.

homo_

Index votca::xtp::RPA::homo_

private

Definition at line 78 of file rpa.h.

log_

Logger& votca::xtp::RPA::log_

private

Definition at line 85 of file rpa.h.

Mmn_

const TCMatrix_gwbse& votca::xtp::RPA::Mmn_

private

Definition at line 86 of file rpa.h.

rpamax_

Index votca::xtp::RPA::rpamax_

private

Definition at line 80 of file rpa.h.

rpamin_

Index votca::xtp::RPA::rpamin_

private

Definition at line 79 of file rpa.h.

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

• xtp/include/votca/xtp/rpa.h
• xtp/src/libxtp/gwbse/rpa.cc