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
void	setOutOfWindowShift (const OutOfWindowShift &shift)
	How levels outside the GW window are shifted by UpdateRPAInputEnergies.
void	setTimings (DFTTimings *timings)
	Times the dielectric-matrix builds in these timings (optional).
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
void	VisitHoleVirtualRows (Index m_level, const WeightedGram::RowsVisitor &use) const
Eigen::MatrixXd	ResponseSum (const WeightedGram::WeightsFn &weights) const
template<bool imag>
Eigen::MatrixXd	calculate_epsilon (double frequency) const
Eigen::VectorXd	Calculate_H2p_AmB () const
Eigen::MatrixXd	Calculate_H2p_ApB () const
SymmetricEigenSystem	Diagonalize_H2p_C (const Eigen::MatrixXd &C) const
void	ShiftUncorrectedEnergies (const Eigen::VectorXd &dftenergies, Index qpmin, Index gwsize)

Private Attributes
Index	homo_
Index	rpamin_
Index	rpamax_
const double	eta_ = 0.0001
Eigen::VectorXd	energies_
Logger &	log_
const TCMatrix_gwbse &	Mmn_
DFTTimings *	timings_ = nullptr
OutOfWindowShift	out_of_window_

Detailed Description

Definition at line 37 of file rpa.h.

Constructor & Destructor Documentation

RPA()

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

inline

Definition at line 39 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 70 of file rpa.cc.

calculate_epsilon_i()

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

inline

Definition at line 57 of file rpa.h.

calculate_epsilon_r() [1/2]

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

inline

Definition at line 61 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 95 of file rpa.cc.

Calculate_H2p_AmB()

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

private

Definition at line 175 of file rpa.cc.

Calculate_H2p_ApB()

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

private

Definition at line 190 of file rpa.cc.

configure()

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

inline

Definition at line 41 of file rpa.h.

Diagonalize_H2p()

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

(

)

const

Definition at line 113 of file rpa.cc.

Diagonalize_H2p_C()

SymmetricEigenSystem votca::xtp::RPA::Diagonalize_H2p_C ( const Eigen::MatrixXd & C ) const

private

Definition at line 213 of file rpa.cc.

getEta()

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

inline

Definition at line 47 of file rpa.h.

getRPAInputEnergies()

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

inline

Definition at line 67 of file rpa.h.

ResponseSum()

Eigen::MatrixXd votca::xtp::RPA::ResponseSum ( const WeightedGram::WeightsFn & weights ) const

private

Definition at line 58 of file rpa.cc.

setOutOfWindowShift()

void votca::xtp::RPA::setOutOfWindowShift ( const OutOfWindowShift & shift )

inline

How levels outside the GW window are shifted by UpdateRPAInputEnergies.

Definition at line 50 of file rpa.h.

setRPAInputEnergies()

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

inline

Definition at line 69 of file rpa.h.

setTimings()

void votca::xtp::RPA::setTimings ( DFTTimings * timings )

inline

Times the dielectric-matrix builds in these timings (optional).

Definition at line 55 of file rpa.h.

ShiftUncorrectedEnergies()

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

private

Definition at line 46 of file rpa.cc.

UpdateRPAInputEnergies()

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

Definition at line 32 of file rpa.cc.

VisitHoleVirtualRows()

void votca::xtp::RPA::VisitHoleVirtualRows ( Index m_level, const WeightedGram::RowsVisitor & use ) const

private

Definition at line 52 of file rpa.cc.

Member Data Documentation

energies_

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

private

Definition at line 93 of file rpa.h.

eta_

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

private

Definition at line 91 of file rpa.h.

homo_

Index votca::xtp::RPA::homo_

private

Definition at line 88 of file rpa.h.

log_

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

private

Definition at line 95 of file rpa.h.

Mmn_

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

private

Definition at line 96 of file rpa.h.

out_of_window_

OutOfWindowShift votca::xtp::RPA::out_of_window_

private

Definition at line 115 of file rpa.h.

rpamax_

Index votca::xtp::RPA::rpamax_

private

Definition at line 90 of file rpa.h.

rpamin_

Index votca::xtp::RPA::rpamin_

private

Definition at line 89 of file rpa.h.

timings_

DFTTimings* votca::xtp::RPA::timings_ = nullptr

private

Definition at line 97 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