#include <sigma_exact.h>

Inheritance diagram for votca::xtp::Sigma_Exact:

Collaboration diagram for votca::xtp::Sigma_Exact:

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Public Member Functions
	Sigma_Exact (TCMatrix_gwbse &Mmn, RPA &rpa)
void	PrepareScreening () final
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
	All off-diagonal elements as blocked matrix products.
bool	HasPoleForm () const final
DiagPoleForm	PoleForm (Index gw_level) const final
ScreeningData	ScreeningDump (const Eigen::VectorXd &nu) 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	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
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	HasOffDiagonal () const
	False if CalcCorrelationOffDiag only returns zeros (CDA).
void	setKeepScreeningData (bool keep)
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
ExactPoles	Poles () const
const double *	Residues (Index gw_level) const
Eigen::MatrixXd	ScreeningModes (const Eigen::MatrixXd &XpY) const

Private Attributes
Eigen::VectorXd	rpa_omegas_
Eigen::MatrixXd	residues_
Eigen::MatrixXd	modes_
Eigen::VectorXd	screening_energies_

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 34 of file sigma_exact.h.

Constructor & Destructor Documentation

◆ Sigma_Exact()

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

inline

Definition at line 37 of file sigma_exact.h.

Member Function Documentation

◆ CalcCorrelationDiagElement()

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

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 98 of file sigma_exact.cc.

◆ CalcCorrelationDiagElementDerivative()

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

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 114 of file sigma_exact.cc.

◆ CalcCorrelationDiagElements()

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

finalvirtual

All frequencies of a level in one pass (far poles via Chebyshev interpolation, see exact_pole_sums)

Reimplemented from votca::xtp::Sigma_base.

Definition at line 105 of file sigma_exact.cc.

◆ CalcCorrelationOffDiag()

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

finalvirtual

All off-diagonal elements as blocked matrix products.

Reimplemented from votca::xtp::Sigma_base.

Definition at line 134 of file sigma_exact.cc.

◆ CalcCorrelationOffDiagElement()

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

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 120 of file sigma_exact.cc.

◆ HasPoleForm()

bool votca::xtp::Sigma_Exact::HasPoleForm ( ) const

inlinefinalvirtual

Reimplemented from votca::xtp::Sigma_base.

Definition at line 59 of file sigma_exact.h.

◆ PoleForm()

Sigma_base::DiagPoleForm votca::xtp::Sigma_Exact::PoleForm ( Index gw_level ) const

finalvirtual

Reimplemented from votca::xtp::Sigma_base.

Definition at line 58 of file sigma_exact.cc.

◆ Poles()

ExactPoles votca::xtp::Sigma_Exact::Poles ( ) const

private

Definition at line 93 of file sigma_exact.cc.

◆ PrepareScreening()

void votca::xtp::Sigma_Exact::PrepareScreening ( )

finalvirtual

Implements votca::xtp::Sigma_base.

Definition at line 32 of file sigma_exact.cc.

◆ Residues()

const double * votca::xtp::Sigma_Exact::Residues ( Index gw_level ) const

inlineprivate

Definition at line 74 of file sigma_exact.h.

◆ ScreeningDump()

Sigma_base::ScreeningData votca::xtp::Sigma_Exact::ScreeningDump ( const Eigen::VectorXd & nu ) const

finalvirtual

Reimplemented from votca::xtp::Sigma_base.

Definition at line 63 of file sigma_exact.cc.

◆ ScreeningModes()

Eigen::MatrixXd votca::xtp::Sigma_Exact::ScreeningModes ( const Eigen::MatrixXd & XpY ) const

private

Definition at line 139 of file sigma_exact.cc.

Member Data Documentation

◆ modes_

Eigen::MatrixXd votca::xtp::Sigma_Exact::modes_

private

Definition at line 70 of file sigma_exact.h.

◆ residues_

Eigen::MatrixXd votca::xtp::Sigma_Exact::residues_

private

Definition at line 67 of file sigma_exact.h.

◆ rpa_omegas_

Eigen::VectorXd votca::xtp::Sigma_Exact::rpa_omegas_

private

Definition at line 64 of file sigma_exact.h.

◆ screening_energies_

Eigen::VectorXd votca::xtp::Sigma_Exact::screening_energies_

private

Definition at line 71 of file sigma_exact.h.

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

xtp/src/libxtp/self_energy_evaluators/sigma_exact.h
xtp/src/libxtp/self_energy_evaluators/sigma_exact.cc

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Sigma_Exact()

Member Function Documentation

◆ CalcCorrelationDiagElement()

◆ CalcCorrelationDiagElementDerivative()

◆ CalcCorrelationDiagElements()

◆ CalcCorrelationOffDiag()

◆ CalcCorrelationOffDiagElement()

◆ HasPoleForm()

◆ PoleForm()

◆ Poles()

◆ PrepareScreening()

◆ Residues()

◆ ScreeningDump()

◆ ScreeningModes()

Member Data Documentation

◆ modes_

◆ residues_

◆ rpa_omegas_

◆ screening_energies_