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

#include <rpa.h>

Collaboration diagram for votca::xtp::RPA:
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Classes

struct  rpa_eigensolution

Public Member Functions

 RPA (Logger &log, const TCMatrix_gwbse &Mmn)
void configure (Index homo, Index rpamin, Index rpamax)
double getEta () const
Eigen::MatrixXd calculate_epsilon_i (double frequency) const
Eigen::MatrixXd calculate_epsilon_r (double frequency) const
Eigen::MatrixXd calculate_epsilon_r (std::complex< double > frequency) const
const Eigen::VectorXd & getRPAInputEnergies () const
void setQSGWRotation (const Eigen::MatrixXd *U, Index qpmin, Index homo)
void setRPAInputEnergies (const Eigen::VectorXd &rpaenergies)
void UpdateRPAInputEnergies (const Eigen::VectorXd &dftenergies, const Eigen::VectorXd &gwaenergies, Index qpmin)
rpa_eigensolution Diagonalize_H2p () const

Private Member Functions

template<bool imag>
Eigen::MatrixXd calculate_epsilon (double frequency) const
Eigen::VectorXd Calculate_H2p_AmB () const
Eigen::MatrixXd Calculate_H2p_ApB () const
Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > Diagonalize_H2p_C (const Eigen::MatrixXd &C) const
void ShiftUncorrectedEnergies (const Eigen::VectorXd &dftenergies, Index qpmin, Index gwsize)
double getMaxCorrection (const Eigen::VectorXd &dftenergies, Index min, Index max) const

Private Attributes

Index homo_
Index rpamin_
Index rpamax_
const double eta_ = 0.0001
const Eigen::MatrixXd * qsgw_U_ = nullptr
Index qsgw_qpmin_ = 0
Index qsgw_homo_ = 0
Eigen::VectorXd energies_
Logger & log_
const TCMatrix_gwbse & Mmn_

Detailed Description

Definition at line 35 of file rpa.h.

Constructor & Destructor Documentation

◆ RPA()

votca::xtp::RPA::RPA ( Logger & log,
const TCMatrix_gwbse & Mmn )
inline

Definition at line 37 of file rpa.h.

Member Function Documentation

◆ calculate_epsilon()

template<bool imag>
template Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon< false > ( double frequency) const
private

Definition at line 76 of file rpa.cc.

◆ calculate_epsilon_i()

Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon_i ( double frequency) const
inline

Definition at line 47 of file rpa.h.

◆ calculate_epsilon_r() [1/2]

Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon_r ( double frequency) const
inline

Definition at line 51 of file rpa.h.

◆ calculate_epsilon_r() [2/2]

Eigen::MatrixXd votca::xtp::RPA::calculate_epsilon_r ( std::complex< double > frequency) const

Definition at line 145 of file rpa.cc.

◆ Calculate_H2p_AmB()

Eigen::VectorXd votca::xtp::RPA::Calculate_H2p_AmB ( ) const
private

Definition at line 266 of file rpa.cc.

◆ Calculate_H2p_ApB()

Eigen::MatrixXd votca::xtp::RPA::Calculate_H2p_ApB ( ) const
private

Definition at line 281 of file rpa.cc.

◆ configure()

void votca::xtp::RPA::configure ( Index homo,
Index rpamin,
Index rpamax )
inline

Definition at line 39 of file rpa.h.

◆ Diagonalize_H2p()

RPA::rpa_eigensolution votca::xtp::RPA::Diagonalize_H2p ( ) const

Definition at line 204 of file rpa.cc.

◆ Diagonalize_H2p_C()

Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > votca::xtp::RPA::Diagonalize_H2p_C ( const Eigen::MatrixXd & C) const
private

Definition at line 328 of file rpa.cc.

◆ getEta()

double votca::xtp::RPA::getEta ( ) const
inline

Definition at line 45 of file rpa.h.

◆ getMaxCorrection()

double votca::xtp::RPA::getMaxCorrection ( const Eigen::VectorXd & dftenergies,
Index min,
Index max ) const
private

Definition at line 65 of file rpa.cc.

◆ getRPAInputEnergies()

const Eigen::VectorXd & votca::xtp::RPA::getRPAInputEnergies ( ) const
inline

Definition at line 57 of file rpa.h.

◆ setQSGWRotation()

void votca::xtp::RPA::setQSGWRotation ( const Eigen::MatrixXd * U,
Index qpmin,
Index homo )
inline

Definition at line 62 of file rpa.h.

◆ setRPAInputEnergies()

void votca::xtp::RPA::setRPAInputEnergies ( const Eigen::VectorXd & rpaenergies)
inline

Definition at line 68 of file rpa.h.

◆ ShiftUncorrectedEnergies()

void votca::xtp::RPA::ShiftUncorrectedEnergies ( const Eigen::VectorXd & dftenergies,
Index qpmin,
Index gwsize )
private

Definition at line 50 of file rpa.cc.

◆ UpdateRPAInputEnergies()

void votca::xtp::RPA::UpdateRPAInputEnergies ( const Eigen::VectorXd & dftenergies,
const Eigen::VectorXd & gwaenergies,
Index qpmin )

Definition at line 32 of file rpa.cc.

Member Data Documentation

◆ energies_

Eigen::VectorXd votca::xtp::RPA::energies_
private

Definition at line 97 of file rpa.h.

◆ eta_

const double votca::xtp::RPA::eta_ = 0.0001
private

Definition at line 90 of file rpa.h.

◆ homo_

Index votca::xtp::RPA::homo_
private

Definition at line 87 of file rpa.h.

◆ log_

Logger& votca::xtp::RPA::log_
private

Definition at line 99 of file rpa.h.

◆ Mmn_

const TCMatrix_gwbse& votca::xtp::RPA::Mmn_
private

Definition at line 100 of file rpa.h.

◆ qsgw_homo_

Index votca::xtp::RPA::qsgw_homo_ = 0
private

Definition at line 95 of file rpa.h.

◆ qsgw_qpmin_

Index votca::xtp::RPA::qsgw_qpmin_ = 0
private

Definition at line 94 of file rpa.h.

◆ qsgw_U_

const Eigen::MatrixXd* votca::xtp::RPA::qsgw_U_ = nullptr
private

Definition at line 93 of file rpa.h.

◆ rpamax_

Index votca::xtp::RPA::rpamax_
private

Definition at line 89 of file rpa.h.

◆ rpamin_

Index votca::xtp::RPA::rpamin_
private

Definition at line 88 of file rpa.h.

The documentation for this class was generated from the following files:
  • xtp/include/votca/xtp/rpa.h
  • xtp/src/libxtp/gwbse/rpa.cc