#include <gw.h>

Collaboration diagram for votca::xtp::GW:

[legend]

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 ()
void	CalculateQSGW ()
	Run quasiparticle self-consistent GW (QSGW).
const Eigen::MatrixXd &	getQSGWRotation () const
const Eigen::VectorXd &	getQSGWSeedEnergies () const
	Return the seed (G0W0/evGW) energies that QSGW started from.
void	PrintQSGW_Energies (const std::string &seed_label, const Eigen::VectorXd &seed_energies, const Eigen::VectorXd &qsgw_energies) const
	Print a two-column comparison of seed (G0W0 or evGW) vs converged QSGW quasiparticle energies.
void	PrintQSGW_Composition (double threshold=0.01) const
	Print the dominant DFT-KS orbital contributions to each converged QSGW quasiparticle state.
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 Types
using	EvalStage = qp_solver::EvalStage
using	QPStats = qp_solver::Stats
using	QPRootCandidate = qp_solver::RootCandidate
using	QPWindowDiagnostics = qp_solver::WindowDiagnostics

Private Member Functions
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, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_Grid_Windowed (double intercept0, double frequency0, Index gw_level, double left_limit, double right_limit, bool allow_rejected_return=true, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_Grid_Windowed_Adaptive (double intercept0, double frequency0, Index gw_level, double left_limit, double right_limit, bool allow_rejected_return=true, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_Grid_Windowed_Dense (double intercept0, double frequency0, Index gw_level, double left_limit, double right_limit, bool allow_rejected_return=true, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_FixedPoint (double intercept0, double frequency0, Index gw_level, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_Linearisation (double intercept0, double frequency0, Index gw_level, QPStats *stats=nullptr) const
bool	Converged (const Eigen::VectorXd &e1, const Eigen::VectorXd &e2, double epsilon) const
boost::optional< QPRootCandidate >	RefineQPInterval (double lowerbound, double f_lowerbound, double upperbound, double f_upperbound, const QPFunc &f, double reference) const

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

Detailed Description

Definition at line 37 of file gw.h.

Member Typedef Documentation

◆ EvalStage

using votca::xtp::GW::EvalStage = qp_solver::EvalStage

private

Definition at line 39 of file gw.h.

◆ QPRootCandidate

using votca::xtp::GW::QPRootCandidate = qp_solver::RootCandidate

private

Definition at line 41 of file gw.h.

◆ QPStats

using votca::xtp::GW::QPStats = qp_solver::Stats

private

Definition at line 40 of file gw.h.

◆ QPWindowDiagnostics

using votca::xtp::GW::QPWindowDiagnostics = qp_solver::WindowDiagnostics

private

Definition at line 42 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 45 of file gw.h.

Member Function Documentation

◆ CalcHomoLumoShift()

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

private

Definition at line 60 of file gw.cc.

◆ CalculateGWPerturbation()

void votca::xtp::GW::CalculateGWPerturbation ( )

Definition at line 218 of file gw.cc.

◆ CalculateHQP()

void votca::xtp::GW::CalculateHQP ( )

Definition at line 772 of file gw.cc.

◆ CalculateQSGW()

void votca::xtp::GW::CalculateQSGW ( )

Run quasiparticle self-consistent GW (QSGW).

At each iteration:

Compute the full off-diagonal self-energy matrix tilde_Sigma (symmetrised static approximation) in the current QP basis.
Diagonalise H_QSGW = diag(e_DFT - v_xc) + tilde_Sigma to obtain new QP energies and a rotation matrix U.
Rotate the three-centre integrals Mmn via U so that W and Sigma are computed from the updated QP wavefunctions next iteration. Converges when max|e_QP^{k+1} - e_QP^k| < qsgw_sc_limit.

The accumulated rotation U (DFT MOs -> converged QP wavefunctions) is stored in qsgw_rotation_ and returned via getQSGWRotation(). QPdiag energies and eigenvectors are set to the converged QSGW values.

Definition at line 798 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 759 of file gw.cc.

◆ DiagonalizeQPHamiltonian()

Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > votca::xtp::GW::DiagonalizeQPHamiltonian ( ) const

Definition at line 73 of file gw.cc.

◆ getGWAResults()

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

Definition at line 312 of file gw.cc.

◆ getHQP()

Eigen::MatrixXd votca::xtp::GW::getHQP ( ) const

Definition at line 67 of file gw.cc.

◆ getQSGWRotation()

const Eigen::MatrixXd & votca::xtp::GW::getQSGWRotation ( ) const

inline

Return the accumulated QSGW rotation matrix U (DFT MOs -> QP wavefunctions)

Definition at line 150 of file gw.h.

◆ getQSGWSeedEnergies()

const Eigen::VectorXd & votca::xtp::GW::getQSGWSeedEnergies ( ) const

inline

Return the seed (G0W0/evGW) energies that QSGW started from.

Definition at line 153 of file gw.h.

◆ PlotSigma()

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

Definition at line 1133 of file gw.cc.

◆ PrintGWA_Energies()

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

private

Definition at line 80 of file gw.cc.

◆ PrintQP_Energies()

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

private

Definition at line 183 of file gw.cc.

◆ PrintQSGW_Composition()

void votca::xtp::GW::PrintQSGW_Composition ( double threshold = 0.01 ) const

Print the dominant DFT-KS orbital contributions to each converged QSGW quasiparticle state.

For each QP state n, prints the KS orbitals m with |U_{mn}|^2 > threshold, where U = qsgw_rotation_ (columns = QP states in DFT-KS basis).

Parameters

threshold Minimum weight to print (default 0.01 = 1%)

Definition at line 113 of file gw.cc.

◆ PrintQSGW_Energies()

void votca::xtp::GW::PrintQSGW_Energies	(	const std::string &	seed_label,
		const Eigen::VectorXd &	seed_energies,
		const Eigen::VectorXd &	qsgw_energies ) const

Print a two-column comparison of seed (G0W0 or evGW) vs converged QSGW quasiparticle energies.

Parameters

seed_label	Label for the seed column, e.g. "G0W0" or "evGW".
seed_energies	QP energies from the seed calculation (Ha).
qsgw_energies	Converged QSGW eigenvalues (Ha).

Definition at line 156 of file gw.cc.

◆ RefineQPInterval()

boost::optional< QPRootCandidate > votca::xtp::GW::RefineQPInterval	(	double	lowerbound,
		double	f_lowerbound,
		double	upperbound,
		double	f_upperbound,
		const QPFunc &	f,
		double	reference ) const

private

◆ RPAInputEnergies()

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

inline

Definition at line 189 of file gw.h.

◆ ScissorShift_DFTlevel()

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

private

Definition at line 210 of file gw.cc.

◆ SolveQP()

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

private

Definition at line 323 of file gw.cc.

◆ SolveQP_FixedPoint()

boost::optional< double > votca::xtp::GW::SolveQP_FixedPoint	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		QPStats *	stats = nullptr ) const

private

Definition at line 741 of file gw.cc.

◆ SolveQP_Grid()

boost::optional< double > votca::xtp::GW::SolveQP_Grid	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		QPStats *	stats = nullptr ) const

private

Definition at line 677 of file gw.cc.

◆ SolveQP_Grid_Windowed()

boost::optional< double > votca::xtp::GW::SolveQP_Grid_Windowed	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		double	left_limit,
		double	right_limit,
		bool	allow_rejected_return = true,
		QPStats *	stats = nullptr ) const

private

Definition at line 623 of file gw.cc.

◆ SolveQP_Grid_Windowed_Adaptive()

boost::optional< double > votca::xtp::GW::SolveQP_Grid_Windowed_Adaptive	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		double	left_limit,
		double	right_limit,
		bool	allow_rejected_return = true,
		QPStats *	stats = nullptr ) const

private

Definition at line 433 of file gw.cc.

◆ SolveQP_Grid_Windowed_Dense()

boost::optional< double > votca::xtp::GW::SolveQP_Grid_Windowed_Dense	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		double	left_limit,
		double	right_limit,
		bool	allow_rejected_return = true,
		QPStats *	stats = nullptr ) const

private

Definition at line 503 of file gw.cc.

◆ SolveQP_Linearisation()

boost::optional< double > votca::xtp::GW::SolveQP_Linearisation	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		QPStats *	stats = nullptr ) const

private

Definition at line 412 of file gw.cc.

Member Data Documentation

◆ dft_energies_

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

private

Definition at line 213 of file gw.h.

◆ gw_sc_iteration_

Index votca::xtp::GW::gw_sc_iteration_

private

Definition at line 215 of file gw.h.

◆ log_

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

private

Definition at line 210 of file gw.h.

◆ Mmn_

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

private

Definition at line 211 of file gw.h.

◆ opt_

options votca::xtp::GW::opt_

private

Definition at line 207 of file gw.h.

◆ qptotal_

Index votca::xtp::GW::qptotal_

private

Definition at line 194 of file gw.h.

◆ qsgw_final_energies_

Eigen::VectorXd votca::xtp::GW::qsgw_final_energies_

private

Definition at line 205 of file gw.h.

◆ qsgw_rotation_

Eigen::MatrixXd votca::xtp::GW::qsgw_rotation_

private

Definition at line 198 of file gw.h.

◆ qsgw_seed_energies_

Eigen::VectorXd votca::xtp::GW::qsgw_seed_energies_

private

Definition at line 200 of file gw.h.

◆ rpa_

RPA votca::xtp::GW::rpa_

private

Definition at line 217 of file gw.h.

◆ sigma_

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

private

Definition at line 209 of file gw.h.

◆ Sigma_c_

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

private

Definition at line 197 of file gw.h.

◆ Sigma_x_

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

private

Definition at line 196 of file gw.h.

◆ vxc_

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

private

Definition at line 212 of file gw.h.

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

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

Classes

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ EvalStage

◆ QPRootCandidate

◆ QPStats

◆ QPWindowDiagnostics

Constructor & Destructor Documentation

◆ GW()

Member Function Documentation

◆ CalcHomoLumoShift()

◆ CalculateGWPerturbation()

◆ CalculateHQP()

◆ CalculateQSGW()

◆ configure()

◆ Converged()

◆ DiagonalizeQPHamiltonian()

◆ getGWAResults()

◆ getHQP()

◆ getQSGWRotation()

◆ getQSGWSeedEnergies()

◆ PlotSigma()

◆ PrintGWA_Energies()

◆ PrintQP_Energies()

◆ PrintQSGW_Composition()

◆ PrintQSGW_Energies()

◆ RefineQPInterval()

◆ RPAInputEnergies()

◆ ScissorShift_DFTlevel()

◆ SolveQP()

◆ SolveQP_FixedPoint()

◆ SolveQP_Grid()

◆ SolveQP_Grid_Windowed()

◆ SolveQP_Grid_Windowed_Adaptive()

◆ SolveQP_Grid_Windowed_Dense()

◆ SolveQP_Linearisation()

Member Data Documentation

◆ dft_energies_

◆ gw_sc_iteration_

◆ log_

◆ Mmn_

◆ opt_

◆ qptotal_

◆ qsgw_final_energies_

◆ qsgw_rotation_

◆ qsgw_seed_energies_

◆ rpa_

◆ sigma_

◆ Sigma_c_

◆ Sigma_x_

◆ vxc_