votca::xtp::Sigma_CDA Class Reference

#include <sigma_cda.h>

Inheritance diagram for votca::xtp::Sigma_CDA:

Collaboration diagram for votca::xtp::Sigma_CDA:

Public Member Functions
	Sigma_CDA (TCMatrix_gwbse &Mmn, RPA &rpa)
	~Sigma_CDA ()=default
void	PrepareScreening () final
double	CalcCorrelationDiagElement (Index gw_level, double frequency) const final
double	CalcCorrelationDiagElementDerivative (Index gw_level, double frequency) const final
double	CalcCorrelationOffDiagElement (Index, Index, double, double) const final
bool	HasOffDiagonal () const final
	False if CalcCorrelationOffDiag only returns zeros (CDA).
Public Member Functions inherited from votca::xtp::Sigma_base
	Sigma_base (TCMatrix_gwbse &Mmn, const RPA &rpa)
virtual	~Sigma_base ()=default
void	configure (options opt)
Eigen::MatrixXd	CalcExchangeMatrix () const
Eigen::MatrixXd	CalcHartreeMatrix (const Eigen::MatrixXd &R=Eigen::MatrixXd()) const
Eigen::MatrixXd	CalcReactionFieldMatrix (const Eigen::MatrixXd &R) const
	Static self-energy of an environment reaction field: the COH+SEX pair for v_reac, in the QP window.
Eigen::VectorXd	CalcCorrelationDiag (const Eigen::VectorXd &frequencies) const
virtual Eigen::MatrixXd	CalcCorrelationOffDiag (const Eigen::VectorXd &frequencies) const
Eigen::MatrixXd	CalcCorrelationSRG (const Eigen::VectorXd &frequencies, double s) const
virtual std::string	ScreeningSummary () const
	One line about the screening just prepared (empty if nothing to say).
virtual bool	HasPoleForm () const
virtual DiagPoleForm	PoleForm (Index gw_level) const
void	setKeepScreeningData (bool keep)
virtual ScreeningData	ScreeningDump (const Eigen::VectorXd &nu) const
virtual Eigen::VectorXd	CalcCorrelationDiagElements (Index gw_level, const Eigen::VectorXd &frequencies) const
void	setPairContractionMemory (double block_bytes, double chunk_bytes)
void	setTimings (DFTTimings *timings)
	Times the parts of PrepareScreening in these timings (optional).
void	ResetDiagEvalCounter () const
std::size_t	GetDiagEvalCounter () const

Private Member Functions
double	CalcResiduePrefactor (double e_f, double e_m, double frequency) const
double	CalcResidueContribution (double frequency, Index gw_level) const
double	CalcDiagContribution (const Eigen::MatrixXd::ConstRowXpr &Imx_row, double delta, double eta) const
double	CalcDiagContributionValue_tail (double row_term, double delta, double alpha) const

Private Attributes
ImaginaryAxisIntegration	gq_
Eigen::MatrixXd	kDielMxInv_zero_
std::vector< Eigen::VectorXd >	tail_terms_

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::Sigma_base
void	CountDiagEval () const
Eigen::MatrixXd	PairContraction (Index nrows, const std::function< void(Index, Eigen::MatrixXd &)> &makeX) const
Static Protected Member Functions inherited from votca::xtp::Sigma_base
static void	FrameSums (const Eigen::MatrixXd &a, const Eigen::VectorXd &omegas, const Eigen::VectorXd &nu, ScreeningData &data)
Protected Attributes inherited from votca::xtp::Sigma_base
options	opt_
TCMatrix_gwbse &	Mmn_
const RPA &	rpa_
DFTTimings *	timings_ = nullptr
Index	qptotal_ = 0
Index	rpatotal_ = 0
bool	keep_screening_data_ = false

Detailed Description

Definition at line 38 of file sigma_cda.h.

Constructor & Destructor Documentation

Sigma_CDA()

votca::xtp::Sigma_CDA::Sigma_CDA ( TCMatrix_gwbse & Mmn, RPA & rpa )

inline

Definition at line 41 of file sigma_cda.h.

~Sigma_CDA()

votca::xtp::Sigma_CDA::~Sigma_CDA ( )

default

Member Function Documentation

CalcCorrelationDiagElement()

double votca::xtp::Sigma_CDA::CalcCorrelationDiagElement ( Index gw_level, double frequency ) const

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 131 of file sigma_cda.cc.

CalcCorrelationDiagElementDerivative()

double votca::xtp::Sigma_CDA::CalcCorrelationDiagElementDerivative ( Index gw_level, double frequency ) const

inlinefinalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 56 of file sigma_cda.h.

CalcCorrelationOffDiagElement()

double votca::xtp::Sigma_CDA::CalcCorrelationOffDiagElement ( Index , Index , double , double  ) const

inlinefinalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 64 of file sigma_cda.h.

CalcDiagContribution()

double votca::xtp::Sigma_CDA::CalcDiagContribution ( const Eigen::MatrixXd::ConstRowXpr & Imx_row, double delta, double eta ) const

private

Definition at line 62 of file sigma_cda.cc.

CalcDiagContributionValue_tail()

double votca::xtp::Sigma_CDA::CalcDiagContributionValue_tail ( double row_term, double delta, double alpha ) const

private

Definition at line 141 of file sigma_cda.cc.

CalcResidueContribution()

double votca::xtp::Sigma_CDA::CalcResidueContribution ( double frequency, Index gw_level ) const

private

Definition at line 92 of file sigma_cda.cc.

CalcResiduePrefactor()

double votca::xtp::Sigma_CDA::CalcResiduePrefactor ( double e_f, double e_m, double frequency ) const

private

Definition at line 74 of file sigma_cda.cc.

HasOffDiagonal()

bool votca::xtp::Sigma_CDA::HasOffDiagonal ( ) const

inlinefinalvirtual

False if CalcCorrelationOffDiag only returns zeros (CDA).

Reimplemented from votca::xtp::Sigma_base.

Definition at line 68 of file sigma_cda.h.

PrepareScreening()

void votca::xtp::Sigma_CDA::PrepareScreening ( )

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 30 of file sigma_cda.cc.

Member Data Documentation

gq_

ImaginaryAxisIntegration votca::xtp::Sigma_CDA::gq_

private

Definition at line 86 of file sigma_cda.h.

kDielMxInv_zero_

Eigen::MatrixXd votca::xtp::Sigma_CDA::kDielMxInv_zero_

private

Definition at line 87 of file sigma_cda.h.

tail_terms_

std::vector<Eigen::VectorXd> votca::xtp::Sigma_CDA::tail_terms_

private

Definition at line 89 of file sigma_cda.h.

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

• xtp/src/libxtp/self_energy_evaluators/sigma_cda.h
• xtp/src/libxtp/self_energy_evaluators/sigma_cda.cc