votca::xtp::GW Class Reference

#include <gw.h>

Collaboration diagram for votca::xtp::GW:

Classes
struct	options
class	QPFunc

Public Member Functions
	GW (Logger &log, TCMatrix_gwbse &Mmn, const Eigen::MatrixXd &vxc, const Eigen::VectorXd &dft_energies)
void	configure (const options &opt)
Eigen::VectorXd	getGWAResults () const
void	CalculateGWPerturbation ()
void	CalculateHQP ()
Eigen::MatrixXd	getHQP () const
Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd >	DiagonalizeQPHamiltonian () const
void	PlotSigma (std::string filename, Index steps, double spacing, std::string states) const
Eigen::VectorXd	RPAInputEnergies () const

Private Member Functions
double	SolveQP_Bisection (double lowerbound, double f_lowerbound, double upperbound, double f_upperbound, const QPFunc &f) const
double	CalcHomoLumoShift (Eigen::VectorXd frequencies) const
Eigen::VectorXd	ScissorShift_DFTlevel (const Eigen::VectorXd &dft_energies) const
void	PrintQP_Energies (const Eigen::VectorXd &qp_diag_energies) const
void	PrintGWA_Energies () const
Eigen::VectorXd	SolveQP (const Eigen::VectorXd &frequencies) const
boost::optional< double >	SolveQP_Grid (double intercept0, double frequency0, Index gw_level) const
boost::optional< double >	SolveQP_FixedPoint (double intercept0, double frequency0, Index gw_level) const
boost::optional< double >	SolveQP_Linearisation (double intercept0, double frequency0, Index gw_level) const
bool	Converged (const Eigen::VectorXd &e1, const Eigen::VectorXd &e2, double epsilon) const

Private Attributes
Index	qptotal_
Eigen::MatrixXd	Sigma_x_
Eigen::MatrixXd	Sigma_c_
options	opt_
std::unique_ptr< Sigma_base >	sigma_ = nullptr
Logger &	log_
TCMatrix_gwbse &	Mmn_
const Eigen::MatrixXd &	vxc_
const Eigen::VectorXd &	dft_energies_
RPA	rpa_

Detailed Description

Definition at line 34 of file gw.h.

Constructor & Destructor Documentation

GW()

votca::xtp::GW::GW ( Logger &  log, TCMatrix_gwbse &  Mmn, const Eigen::MatrixXd &  vxc, const Eigen::VectorXd &  dft_energies  )

inline

Definition at line 36 of file gw.h.

Member Function Documentation

CalcHomoLumoShift()

double votca::xtp::GW::CalcHomoLumoShift ( Eigen::VectorXd  frequencies ) const

private

Definition at line 55 of file gw.cc.

CalculateGWPerturbation()

void votca::xtp::GW::CalculateGWPerturbation

(

)

Definition at line 143 of file gw.cc.

CalculateHQP()

void votca::xtp::GW::CalculateHQP

(

)

Definition at line 426 of file gw.cc.

configure()

void votca::xtp::GW::configure

(

const options &

opt

)

Definition at line 35 of file gw.cc.

Converged()

bool votca::xtp::GW::Converged ( const Eigen::VectorXd &  e1, const Eigen::VectorXd &  e2, double  epsilon  ) const

private

Definition at line 413 of file gw.cc.

DiagonalizeQPHamiltonian()

Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > votca::xtp::GW::DiagonalizeQPHamiltonian

(

)

const

Definition at line 68 of file gw.cc.

getGWAResults()

Eigen::VectorXd votca::xtp::GW::getGWAResults

(

)

const

Definition at line 237 of file gw.cc.

getHQP()

Eigen::MatrixXd votca::xtp::GW::getHQP

(

)

const

Definition at line 62 of file gw.cc.

PlotSigma()

void votca::xtp::GW::PlotSigma	(	std::string	filename,
		Index	steps,
		double	spacing,
		std::string	states
	)		const

Definition at line 432 of file gw.cc.

PrintGWA_Energies()

void votca::xtp::GW::PrintGWA_Energies ( ) const

private

Definition at line 75 of file gw.cc.

PrintQP_Energies()

void votca::xtp::GW::PrintQP_Energies ( const Eigen::VectorXd &  qp_diag_energies ) const

private

Definition at line 108 of file gw.cc.

RPAInputEnergies()

Eigen::VectorXd votca::xtp::GW::RPAInputEnergies ( ) const

inline

Definition at line 89 of file gw.h.

ScissorShift_DFTlevel()

Eigen::VectorXd votca::xtp::GW::ScissorShift_DFTlevel ( const Eigen::VectorXd &  dft_energies ) const

private

Definition at line 135 of file gw.cc.

SolveQP()

Eigen::VectorXd votca::xtp::GW::SolveQP ( const Eigen::VectorXd &  frequencies ) const

private

Definition at line 242 of file gw.cc.

SolveQP_Bisection()

double votca::xtp::GW::SolveQP_Bisection ( double  lowerbound, double  f_lowerbound, double  upperbound, double  f_upperbound, const QPFunc &  f  ) const

private

Definition at line 382 of file gw.cc.

SolveQP_FixedPoint()

boost::optional< double > votca::xtp::GW::SolveQP_FixedPoint ( double  intercept0, double  frequency0, Index  gw_level  ) const

private

Definition at line 367 of file gw.cc.

SolveQP_Grid()

boost::optional< double > votca::xtp::GW::SolveQP_Grid ( double  intercept0, double  frequency0, Index  gw_level  ) const

private

Definition at line 314 of file gw.cc.

SolveQP_Linearisation()

boost::optional< double > votca::xtp::GW::SolveQP_Linearisation ( double  intercept0, double  frequency0, Index  gw_level  ) const

private

Definition at line 299 of file gw.cc.

Member Data Documentation

dft_energies_

const Eigen::VectorXd& votca::xtp::GW::dft_energies_

private

Definition at line 105 of file gw.h.

log_

Logger& votca::xtp::GW::log_

private

Definition at line 102 of file gw.h.

Mmn_

TCMatrix_gwbse& votca::xtp::GW::Mmn_

private

Definition at line 103 of file gw.h.

opt_

options votca::xtp::GW::opt_

private

Definition at line 99 of file gw.h.

qptotal_

Index votca::xtp::GW::qptotal_

private

Definition at line 94 of file gw.h.

rpa_

RPA votca::xtp::GW::rpa_

private

Definition at line 107 of file gw.h.

sigma_

std::unique_ptr<Sigma_base> votca::xtp::GW::sigma_ = nullptr

private

Definition at line 101 of file gw.h.

Sigma_c_

Eigen::MatrixXd votca::xtp::GW::Sigma_c_

private

Definition at line 97 of file gw.h.

Sigma_x_

Eigen::MatrixXd votca::xtp::GW::Sigma_x_

private

Definition at line 96 of file gw.h.

vxc_

const Eigen::MatrixXd& votca::xtp::GW::vxc_

private

Definition at line 104 of file gw.h.

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

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