votca::xtp::Sigma_base_UKS Class Reference

#include <sigma_base_uks.h>

Inheritance diagram for votca::xtp::Sigma_base_UKS:

Collaboration diagram for votca::xtp::Sigma_base_UKS:

Classes
struct	options

Public Member Functions
	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
virtual void	PrepareScreening ()=0
virtual double	CalcCorrelationDiagElementDerivative (Index gw_level, double frequency) const =0
virtual double	CalcCorrelationDiagElement (Index gw_level, double frequency) const =0
virtual double	CalcCorrelationOffDiagElement (Index gw_level1, Index gw_level2, double frequency1, double frequency2) const =0

Protected Member Functions
const Eigen::VectorXd &	getSpinRPAInputEnergies () const

Protected Attributes
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 31 of file sigma_base_uks.h.

Constructor & Destructor Documentation

Sigma_base_UKS()

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

inline

Definition at line 33 of file sigma_base_uks.h.

~Sigma_base_UKS()

virtual votca::xtp::Sigma_base_UKS::~Sigma_base_UKS ( )

virtualdefault

Member Function Documentation

CalcCorrelationDiag()

Eigen::VectorXd votca::xtp::Sigma_base_UKS::CalcCorrelationDiag

(

const Eigen::VectorXd &

frequencies

)

const

Definition at line 45 of file sigma_base_uks.cc.

CalcCorrelationDiagElement()

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

pure virtual

Implemented in votca::xtp::Sigma_CDA_UKS, votca::xtp::Sigma_Exact_UKS, and votca::xtp::Sigma_PPM_UKS.

CalcCorrelationDiagElementDerivative()

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

pure virtual

Implemented in votca::xtp::Sigma_CDA_UKS, votca::xtp::Sigma_Exact_UKS, and votca::xtp::Sigma_PPM_UKS.

CalcCorrelationOffDiag()

Eigen::MatrixXd votca::xtp::Sigma_base_UKS::CalcCorrelationOffDiag

(

const Eigen::VectorXd &

frequencies

)

const

Definition at line 56 of file sigma_base_uks.cc.

CalcCorrelationOffDiagElement()

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

pure virtual

Implemented in votca::xtp::Sigma_CDA_UKS, votca::xtp::Sigma_Exact_UKS, and votca::xtp::Sigma_PPM_UKS.

CalcExchangeMatrix()

Eigen::MatrixXd votca::xtp::Sigma_base_UKS::CalcExchangeMatrix

(

)

const

Definition at line 25 of file sigma_base_uks.cc.

configure()

void votca::xtp::Sigma_base_UKS::configure ( options opt )

inline

Definition at line 51 of file sigma_base_uks.h.

getSpinRPAInputEnergies()

const Eigen::VectorXd & votca::xtp::Sigma_base_UKS::getSpinRPAInputEnergies ( ) const

inlineprotected

Definition at line 72 of file sigma_base_uks.h.

PrepareScreening()

virtual void votca::xtp::Sigma_base_UKS::PrepareScreening ( )

pure virtual

Implemented in votca::xtp::Sigma_CDA_UKS, votca::xtp::Sigma_Exact_UKS, and votca::xtp::Sigma_PPM_UKS.

Member Data Documentation

Mmn_

TCMatrix_gwbse& votca::xtp::Sigma_base_UKS::Mmn_

protected

Definition at line 80 of file sigma_base_uks.h.

Mmn_spin_

TCMatrix_gwbse_spin& votca::xtp::Sigma_base_UKS::Mmn_spin_

protected

Definition at line 79 of file sigma_base_uks.h.

opt_

options votca::xtp::Sigma_base_UKS::opt_

protected

Definition at line 78 of file sigma_base_uks.h.

qptotal_

Index votca::xtp::Sigma_base_UKS::qptotal_ = 0

protected

Definition at line 84 of file sigma_base_uks.h.

rpa_

const RPA_UKS& votca::xtp::Sigma_base_UKS::rpa_

protected

Definition at line 81 of file sigma_base_uks.h.

rpatotal_

Index votca::xtp::Sigma_base_UKS::rpatotal_ = 0

protected

Definition at line 85 of file sigma_base_uks.h.

spin_

TCMatrix::SpinChannel votca::xtp::Sigma_base_UKS::spin_

protected

Definition at line 82 of file sigma_base_uks.h.

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

• xtp/include/votca/xtp/sigma_base_uks.h
• xtp/src/libxtp/gwbse/sigma_base_uks.cc