votca 2024.2-dev
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Classes | Public Member Functions | Private Member Functions | Private Attributes | List of all members
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 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
 
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 74 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 119 of file rpa.cc.

◆ Calculate_H2p_AmB()

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

Definition at line 205 of file rpa.cc.

◆ Calculate_H2p_ApB()

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

Definition at line 220 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 157 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 243 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 63 of file rpa.cc.

◆ getRPAInputEnergies()

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

Definition at line 57 of file rpa.h.

◆ setRPAInputEnergies()

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

Definition at line 59 of file rpa.h.

◆ ShiftUncorrectedEnergies()

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

Definition at line 48 of file rpa.cc.

◆ UpdateRPAInputEnergies()

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

Definition at line 30 of file rpa.cc.

Member Data Documentation

◆ energies_

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

Definition at line 83 of file rpa.h.

◆ eta_

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

Definition at line 81 of file rpa.h.

◆ homo_

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

Definition at line 78 of file rpa.h.

◆ log_

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

Definition at line 85 of file rpa.h.

◆ Mmn_

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

Definition at line 86 of file rpa.h.

◆ rpamax_

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

Definition at line 80 of file rpa.h.

◆ rpamin_

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

Definition at line 79 of file rpa.h.

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