votca::xtp::Sigma_PPM Class Reference

#include <sigma_ppm.h>

Inheritance diagram for votca::xtp::Sigma_PPM:

Collaboration diagram for votca::xtp::Sigma_PPM:

Public Member Functions
	Sigma_PPM (TCMatrix_gwbse &Mmn, RPA &rpa)
void	PrepareScreening () final
std::string	ScreeningSummary () const final
	One line about the screening just prepared (empty if nothing to say).
double	CalcCorrelationDiagElement (Index gw_level, double frequency) const final
double	CalcCorrelationDiagElementDerivative (Index gw_level, double frequency) const final
Eigen::VectorXd	CalcCorrelationDiagElements (Index gw_level, const Eigen::VectorXd &frequencies) const final
double	CalcCorrelationOffDiagElement (Index gw_level1, Index gw_level2, double frequency1, double frequency2) const final
Eigen::MatrixXd	CalcCorrelationOffDiag (const Eigen::VectorXd &frequencies) const final
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	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 bool	HasOffDiagonal () const
	False if CalcCorrelationOffDiag only returns zeros (CDA).
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
template<class Term>
void	AccumulateDiag (Index gw_level, const double *freqs, Index nfreq, double *out, Term term) const

Private Attributes
PPM	ppm_
Eigen::VectorXd	mode_factors_

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
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

Detailed Description

Definition at line 34 of file sigma_ppm.h.

Constructor & Destructor Documentation

Sigma_PPM()

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

inline

Definition at line 36 of file sigma_ppm.h.

Member Function Documentation

AccumulateDiag()

template<class Term>

void votca::xtp::Sigma_PPM::AccumulateDiag ( Index gw_level, const double * freqs, Index nfreq, double * out, Term term ) const

private

Definition at line 71 of file sigma_ppm.cc.

CalcCorrelationDiagElement()

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

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 101 of file sigma_ppm.cc.

CalcCorrelationDiagElementDerivative()

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

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 111 of file sigma_ppm.cc.

CalcCorrelationDiagElements()

Eigen::VectorXd votca::xtp::Sigma_PPM::CalcCorrelationDiagElements ( Index gw_level, const Eigen::VectorXd & frequencies ) const

finalvirtual

Diagonal element at several frequencies. The default evaluates them one by one; implementations may do all of them in one pass over the integrals.

Reimplemented from votca::xtp::Sigma_base.

Definition at line 122 of file sigma_ppm.cc.

CalcCorrelationOffDiag()

Eigen::MatrixXd votca::xtp::Sigma_PPM::CalcCorrelationOffDiag ( const Eigen::VectorXd & frequencies ) const

finalvirtual

Reimplemented from votca::xtp::Sigma_base.

Definition at line 179 of file sigma_ppm.cc.

CalcCorrelationOffDiagElement()

double votca::xtp::Sigma_PPM::CalcCorrelationOffDiagElement ( Index gw_level1, Index gw_level2, double frequency1, double frequency2 ) const

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 139 of file sigma_ppm.cc.

PrepareScreening()

void votca::xtp::Sigma_PPM::PrepareScreening ( )

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 33 of file sigma_ppm.cc.

ScreeningSummary()

std::string votca::xtp::Sigma_PPM::ScreeningSummary ( ) const

finalvirtual

One line about the screening just prepared (empty if nothing to say).

Reimplemented from votca::xtp::Sigma_base.

Definition at line 49 of file sigma_ppm.cc.

Member Data Documentation

mode_factors_

Eigen::VectorXd votca::xtp::Sigma_PPM::mode_factors_

private

Definition at line 66 of file sigma_ppm.h.

ppm_

PPM votca::xtp::Sigma_PPM::ppm_

private

Definition at line 63 of file sigma_ppm.h.

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

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