votca 2026-dev
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votca::xtp::Sigma_PPM_UKS Class Reference

#include <sigma_ppm_uks.h>

Inheritance diagram for votca::xtp::Sigma_PPM_UKS:
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Collaboration diagram for votca::xtp::Sigma_PPM_UKS:
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Public Member Functions

 Sigma_PPM_UKS (TCMatrix_gwbse_spin &Mmn, RPA_UKS &rpa, TCMatrix::SpinChannel spin)
void SetSharedPPM (const PPM &ppm)
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
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
virtual bool HasOffDiagonal () const
 False if CalcCorrelationOffDiag only returns zeros (CDA).

Private Member Functions

template<class Term>
double AccumulateDiag (Index gw_level, double frequency, Term term) const

Private Attributes

const PPM * ppm_ = nullptr
Eigen::VectorXd mode_factors_

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 30 of file sigma_ppm_uks.h.

Constructor & Destructor Documentation

◆ Sigma_PPM_UKS()

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

Definition at line 32 of file sigma_ppm_uks.h.

Member Function Documentation

◆ AccumulateDiag()

template<class Term>
double votca::xtp::Sigma_PPM_UKS::AccumulateDiag ( Index gw_level,
double frequency,
Term term ) const
private

Definition at line 49 of file sigma_ppm_uks.cc.

◆ CalcCorrelationDiagElement()

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

Implements votca::xtp::Sigma_base_UKS.

Definition at line 76 of file sigma_ppm_uks.cc.

◆ CalcCorrelationDiagElementDerivative()

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

Implements votca::xtp::Sigma_base_UKS.

Definition at line 93 of file sigma_ppm_uks.cc.

◆ CalcCorrelationDiagElements()

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

Diagonal element at several frequencies (see Sigma_base). The default evaluates them one by one.

Reimplemented from votca::xtp::Sigma_base_UKS.

Definition at line 84 of file sigma_ppm_uks.cc.

◆ CalcCorrelationOffDiagElement()

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

Implements votca::xtp::Sigma_base_UKS.

Definition at line 101 of file sigma_ppm_uks.cc.

◆ PrepareScreening()

void votca::xtp::Sigma_PPM_UKS::PrepareScreening ( )
finalvirtual

Implements votca::xtp::Sigma_base_UKS.

Definition at line 31 of file sigma_ppm_uks.cc.

◆ SetSharedPPM()

void votca::xtp::Sigma_PPM_UKS::SetSharedPPM ( const PPM & ppm)
inline

Definition at line 36 of file sigma_ppm_uks.h.

Member Data Documentation

◆ mode_factors_

Eigen::VectorXd votca::xtp::Sigma_PPM_UKS::mode_factors_
private

Definition at line 61 of file sigma_ppm_uks.h.

◆ ppm_

const PPM* votca::xtp::Sigma_PPM_UKS::ppm_ = nullptr
private

Definition at line 58 of file sigma_ppm_uks.h.

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