votca::xtp::Sigma_CDA_UKS Class Reference

#include <sigma_cda_uks.h>

Inheritance diagram for votca::xtp::Sigma_CDA_UKS:

Collaboration diagram for votca::xtp::Sigma_CDA_UKS:

Public Member Functions
	Sigma_CDA_UKS (TCMatrix_gwbse_spin &Mmn, RPA_UKS &rpa, TCMatrix::SpinChannel spin)
	~Sigma_CDA_UKS () override=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
Public Member Functions inherited from votca::xtp::Sigma_base_UKS
	Sigma_base_UKS (TCMatrix_gwbse_spin &Mmn, const RPA_UKS &rpa, TCMatrix::SpinChannel spin)
virtual	~Sigma_base_UKS ()=default
void	configure (options opt)
Eigen::MatrixXd	CalcExchangeMatrix () const
Eigen::VectorXd	CalcCorrelationDiag (const Eigen::VectorXd &frequencies) const
Eigen::MatrixXd	CalcCorrelationOffDiag (const Eigen::VectorXd &frequencies) 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 (const Eigen::MatrixXd::ConstRowXpr &Imx_row, double delta, double alpha) const

Private Attributes
ImaginaryAxisIntegration	gq_
Eigen::MatrixXd	kDielMxInv_zero_

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::Sigma_base_UKS
const Eigen::VectorXd &	getSpinRPAInputEnergies () const
Protected Attributes inherited from votca::xtp::Sigma_base_UKS
options	opt_
TCMatrix_gwbse_spin &	Mmn_spin_
TCMatrix_gwbse &	Mmn_
const RPA_UKS &	rpa_
TCMatrix::SpinChannel	spin_
Index	qptotal_ = 0
Index	rpatotal_ = 0

Detailed Description

Definition at line 33 of file sigma_cda_uks.h.

Constructor & Destructor Documentation

Sigma_CDA_UKS()

votca::xtp::Sigma_CDA_UKS::Sigma_CDA_UKS ( TCMatrix_gwbse_spin & Mmn, RPA_UKS & rpa, TCMatrix::SpinChannel spin )

inline

Definition at line 35 of file sigma_cda_uks.h.

~Sigma_CDA_UKS()

votca::xtp::Sigma_CDA_UKS::~Sigma_CDA_UKS ( )

overridedefault

Member Function Documentation

CalcCorrelationDiagElement()

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

finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 143 of file sigma_cda_uks.cc.

CalcCorrelationDiagElementDerivative()

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

inlinefinalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 47 of file sigma_cda_uks.h.

CalcCorrelationOffDiagElement()

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

inlinefinalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 55 of file sigma_cda_uks.h.

CalcDiagContribution()

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

private

Definition at line 60 of file sigma_cda_uks.cc.

CalcDiagContributionValue_tail()

double votca::xtp::Sigma_CDA_UKS::CalcDiagContributionValue_tail ( const Eigen::MatrixXd::ConstRowXpr & Imx_row, double delta, double alpha ) const

private

Definition at line 150 of file sigma_cda_uks.cc.

CalcResidueContribution()

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

private

Definition at line 88 of file sigma_cda_uks.cc.

CalcResiduePrefactor()

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

private

Definition at line 72 of file sigma_cda_uks.cc.

PrepareScreening()

void votca::xtp::Sigma_CDA_UKS::PrepareScreening ( )

finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 43 of file sigma_cda_uks.cc.

Member Data Documentation

gq_

ImaginaryAxisIntegration votca::xtp::Sigma_CDA_UKS::gq_

private

Definition at line 69 of file sigma_cda_uks.h.

kDielMxInv_zero_

Eigen::MatrixXd votca::xtp::Sigma_CDA_UKS::kDielMxInv_zero_

private

Definition at line 70 of file sigma_cda_uks.h.

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

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