#include <gw_uks.h>

Collaboration diagram for votca::xtp::GW_UKS:

[legend]

Classes
struct	options
class	QPFunc

Public Member Functions
	GW_UKS (Logger &log, TCMatrix_gwbse_spin &Mmn, const Eigen::MatrixXd &vxc_alpha, const Eigen::MatrixXd &vxc_beta, const Eigen::VectorXd &dft_energies_alpha, const Eigen::VectorXd &dft_energies_beta)
void	configure (const options &opt)
void	CalculateGWPerturbation ()
void	setCoreExchange (const Eigen::MatrixXd &alpha, const Eigen::MatrixXd &beta)
	Frozen-core exchange per spin, see GW::setCoreExchange.
void	CalculateHQP ()
Eigen::VectorXd	getGWAResultsAlpha () const
Eigen::VectorXd	getGWAResultsBeta () const
const Eigen::VectorXd &	RPAInputEnergiesAlpha () const
const Eigen::VectorXd &	RPAInputEnergiesBeta () const
Eigen::MatrixXd	getHQPAlpha () const
Eigen::MatrixXd	getHQPBeta () const
Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd >	DiagonalizeQPHamiltonianAlpha () const
Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd >	DiagonalizeQPHamiltonianBeta () const
Index	ScreeningBuilds () const
Index	QPIterations () const
Index	TrackedLocalSolves () const

Private Types
enum class	Spin { Alpha , Beta }
using	EvalStage = qp_solver::EvalStage
using	QPStats = qp_solver::Stats
using	QPRootCandidate = qp_solver::RootCandidate
using	QPWindowDiagnostics = qp_solver::WindowDiagnostics

Private Member Functions
const Eigen::VectorXd &	DftEnergies (Spin spin) const
const Eigen::MatrixXd &	Vxc (Spin spin) const
Eigen::MatrixXd &	SigmaX (Spin spin)
Eigen::MatrixXd &	SigmaC (Spin spin)
const Eigen::MatrixXd &	SigmaX (Spin spin) const
const Eigen::MatrixXd &	SigmaC (Spin spin) const
Sigma_base_UKS &	SigmaEvaluator (Spin spin)
const Sigma_base_UKS &	SigmaEvaluator (Spin spin) const
Index	Homo (Spin spin) const
const char *	SpinName (Spin spin) const
Eigen::VectorXd	ScissorShift_DFTlevel (const Eigen::VectorXd &dft_energies, Index homo) const
double	CalcSpinHomoLumoShift (const Eigen::VectorXd &frequencies, Spin spin) const
void	PrintGWA_Energies (Spin spin) const
void	PrintQP_Energies (Spin spin, const Eigen::VectorXd &qp_diag_energies) const
Eigen::VectorXd	SolveQP (Spin spin, const Eigen::VectorXd &frequencies) const
void	RecordCompetingRoots (Spin spin, Index gw_level, const std::vector< QPRootCandidate > &roots, double chosen) const
void	PrintCompetingRoots (Spin spin, Log::Level level) const
boost::optional< double >	SolveQP_Grid (Spin spin, double intercept0, double frequency0, Index gw_level, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_Grid_Windowed (Spin spin, 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 (Spin spin, 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 (Spin spin, 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 (Spin spin, double intercept0, double frequency0, Index gw_level, QPStats *stats=nullptr) const
boost::optional< double >	SolveQP_Linearisation (Spin spin, 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
std::string	LevelLabel (Spin spin, Index level) const
const char *	OccupationTag (Spin spin, Index level) const

Private Attributes
PPM	ppm_
std::vector< qp_solver::CompetingRoots >	competing_roots_ [2]
Eigen::VectorXd	tracked_root_ [2]
Eigen::VectorXd	tracked_Z_ [2]
Eigen::VectorXd	tracked_change_ [2]
bool	tracking_active_ = false
Index	tracked_local_total_ = 0
Eigen::MatrixXd	core_exchange_alpha_
Eigen::MatrixXd	core_exchange_beta_
Index	screening_builds_ = 0
Index	qp_iterations_ = 0
Index	qptotal_ = 0
options	opt_
Logger &	log_
Index	gw_sc_iteration_ = 0
TCMatrix_gwbse_spin &	Mmn_
const Eigen::MatrixXd &	vxc_alpha_
const Eigen::MatrixXd &	vxc_beta_
const Eigen::VectorXd &	dft_energies_alpha_
const Eigen::VectorXd &	dft_energies_beta_
RPA_UKS	rpa_
std::unique_ptr< Sigma_base_UKS >	sigma_alpha_
std::unique_ptr< Sigma_base_UKS >	sigma_beta_
Eigen::MatrixXd	Sigma_x_alpha_
Eigen::MatrixXd	Sigma_x_beta_
Eigen::MatrixXd	Sigma_c_alpha_
Eigen::MatrixXd	Sigma_c_beta_

Detailed Description

Definition at line 25 of file gw_uks.h.

Member Typedef Documentation

◆ EvalStage

using votca::xtp::GW_UKS::EvalStage = qp_solver::EvalStage

private

Definition at line 27 of file gw_uks.h.

◆ QPRootCandidate

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

private

Definition at line 29 of file gw_uks.h.

◆ QPStats

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

private

Definition at line 28 of file gw_uks.h.

◆ QPWindowDiagnostics

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

private

Definition at line 30 of file gw_uks.h.

Member Enumeration Documentation

◆ Spin

enum class votca::xtp::GW_UKS::Spin

strongprivate

Enumerator
Alpha
Beta

Definition at line 127 of file gw_uks.h.

Constructor & Destructor Documentation

◆ GW_UKS()

votca::xtp::GW_UKS::GW_UKS	(	Logger &	log,
		TCMatrix_gwbse_spin &	Mmn,
		const Eigen::MatrixXd &	vxc_alpha,
		const Eigen::MatrixXd &	vxc_beta,
		const Eigen::VectorXd &	dft_energies_alpha,
		const Eigen::VectorXd &	dft_energies_beta )

Definition at line 28 of file gw_uks.cc.

Member Function Documentation

◆ CalcSpinHomoLumoShift()

double votca::xtp::GW_UKS::CalcSpinHomoLumoShift	(	const Eigen::VectorXd &	frequencies,
		Spin	spin ) const

private

Definition at line 182 of file gw_uks.cc.

◆ CalculateGWPerturbation()

void votca::xtp::GW_UKS::CalculateGWPerturbation ( )

Definition at line 192 of file gw_uks.cc.

◆ CalculateHQP()

void votca::xtp::GW_UKS::CalculateHQP ( )

Definition at line 1000 of file gw_uks.cc.

◆ configure()

void votca::xtp::GW_UKS::configure ( const options & opt )

Definition at line 41 of file gw_uks.cc.

◆ Converged()

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

private

Definition at line 991 of file gw_uks.cc.

◆ DftEnergies()

const Eigen::VectorXd & votca::xtp::GW_UKS::DftEnergies ( Spin spin ) const

private

Definition at line 129 of file gw_uks.cc.

◆ DiagonalizeQPHamiltonianAlpha()

Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > votca::xtp::GW_UKS::DiagonalizeQPHamiltonianAlpha ( ) const

Definition at line 1028 of file gw_uks.cc.

◆ DiagonalizeQPHamiltonianBeta()

Eigen::SelfAdjointEigenSolver< Eigen::MatrixXd > votca::xtp::GW_UKS::DiagonalizeQPHamiltonianBeta ( ) const

Definition at line 1035 of file gw_uks.cc.

◆ getGWAResultsAlpha()

Eigen::VectorXd votca::xtp::GW_UKS::getGWAResultsAlpha ( ) const

Definition at line 461 of file gw_uks.cc.

◆ getGWAResultsBeta()

Eigen::VectorXd votca::xtp::GW_UKS::getGWAResultsBeta ( ) const

Definition at line 466 of file gw_uks.cc.

◆ getHQPAlpha()

Eigen::MatrixXd votca::xtp::GW_UKS::getHQPAlpha ( ) const

Definition at line 1016 of file gw_uks.cc.

◆ getHQPBeta()

Eigen::MatrixXd votca::xtp::GW_UKS::getHQPBeta ( ) const

Definition at line 1021 of file gw_uks.cc.

◆ Homo()

Index votca::xtp::GW_UKS::Homo ( Spin spin ) const

private

Definition at line 153 of file gw_uks.cc.

◆ LevelLabel()

std::string votca::xtp::GW_UKS::LevelLabel	(	Spin	spin,
		Index	level ) const

private

Definition at line 160 of file gw_uks.cc.

◆ OccupationTag()

const char * votca::xtp::GW_UKS::OccupationTag	(	Spin	spin,
		Index	level ) const

private

Definition at line 170 of file gw_uks.cc.

◆ PrintCompetingRoots()

void votca::xtp::GW_UKS::PrintCompetingRoots	(	Spin	spin,
		Log::Level	level ) const

private

Definition at line 478 of file gw_uks.cc.

◆ PrintGWA_Energies()

void votca::xtp::GW_UKS::PrintGWA_Energies ( Spin spin ) const

private

Definition at line 1041 of file gw_uks.cc.

◆ PrintQP_Energies()

void votca::xtp::GW_UKS::PrintQP_Energies	(	Spin	spin,
		const Eigen::VectorXd &	qp_diag_energies ) const

private

Definition at line 1081 of file gw_uks.cc.

◆ QPIterations()

Index votca::xtp::GW_UKS::QPIterations ( ) const

inline

Definition at line 123 of file gw_uks.h.

◆ RecordCompetingRoots()

void votca::xtp::GW_UKS::RecordCompetingRoots	(	Spin	spin,
		Index	gw_level,
		const std::vector< QPRootCandidate > &	roots,
		double	chosen ) const

inlineprivate

Definition at line 262 of file gw_uks.h.

◆ RefineQPInterval()

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

private

◆ RPAInputEnergiesAlpha()

const Eigen::VectorXd & votca::xtp::GW_UKS::RPAInputEnergiesAlpha ( ) const

Definition at line 471 of file gw_uks.cc.

◆ RPAInputEnergiesBeta()

const Eigen::VectorXd & votca::xtp::GW_UKS::RPAInputEnergiesBeta ( ) const

Definition at line 474 of file gw_uks.cc.

◆ ScissorShift_DFTlevel()

Eigen::VectorXd votca::xtp::GW_UKS::ScissorShift_DFTlevel	(	const Eigen::VectorXd &	dft_energies,
		Index	homo ) const

private

Definition at line 174 of file gw_uks.cc.

◆ ScreeningBuilds()

Index votca::xtp::GW_UKS::ScreeningBuilds ( ) const

inline

Of the last evGW run: screening builds, QP iterations (one solve of both spins each) and level solves done by root tracking (locally)

Definition at line 122 of file gw_uks.h.

◆ setCoreExchange()

void votca::xtp::GW_UKS::setCoreExchange	(	const Eigen::MatrixXd &	alpha,
		const Eigen::MatrixXd &	beta )

inline

Frozen-core exchange per spin, see GW::setCoreExchange.

Definition at line 103 of file gw_uks.h.

◆ SigmaC() [1/2]

Eigen::MatrixXd & votca::xtp::GW_UKS::SigmaC ( Spin spin )

private

Definition at line 138 of file gw_uks.cc.

◆ SigmaC() [2/2]

const Eigen::MatrixXd & votca::xtp::GW_UKS::SigmaC ( Spin spin ) const

private

Definition at line 144 of file gw_uks.cc.

◆ SigmaEvaluator() [1/2]

Sigma_base_UKS & votca::xtp::GW_UKS::SigmaEvaluator ( Spin spin )

private

Definition at line 147 of file gw_uks.cc.

◆ SigmaEvaluator() [2/2]

const Sigma_base_UKS & votca::xtp::GW_UKS::SigmaEvaluator ( Spin spin ) const

private

Definition at line 150 of file gw_uks.cc.

◆ SigmaX() [1/2]

Eigen::MatrixXd & votca::xtp::GW_UKS::SigmaX ( Spin spin )

private

Definition at line 135 of file gw_uks.cc.

◆ SigmaX() [2/2]

const Eigen::MatrixXd & votca::xtp::GW_UKS::SigmaX ( Spin spin ) const

private

Definition at line 141 of file gw_uks.cc.

◆ SolveQP()

Eigen::VectorXd votca::xtp::GW_UKS::SolveQP	(	Spin	spin,
		const Eigen::VectorXd &	frequencies ) const

private

Definition at line 504 of file gw_uks.cc.

◆ SolveQP_FixedPoint()

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

private

Definition at line 969 of file gw_uks.cc.

◆ SolveQP_Grid()

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

private

Definition at line 647 of file gw_uks.cc.

◆ SolveQP_Grid_Windowed()

boost::optional< double > votca::xtp::GW_UKS::SolveQP_Grid_Windowed	(	Spin	spin,
		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 913 of file gw_uks.cc.

◆ SolveQP_Grid_Windowed_Adaptive()

boost::optional< double > votca::xtp::GW_UKS::SolveQP_Grid_Windowed_Adaptive	(	Spin	spin,
		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 711 of file gw_uks.cc.

◆ SolveQP_Grid_Windowed_Dense()

boost::optional< double > votca::xtp::GW_UKS::SolveQP_Grid_Windowed_Dense	(	Spin	spin,
		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 791 of file gw_uks.cc.

◆ SolveQP_Linearisation()

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

private

Definition at line 626 of file gw_uks.cc.

◆ SpinName()

const char * votca::xtp::GW_UKS::SpinName ( Spin spin ) const

private

Definition at line 156 of file gw_uks.cc.

◆ TrackedLocalSolves()

Index votca::xtp::GW_UKS::TrackedLocalSolves ( ) const

inline

Definition at line 124 of file gw_uks.h.

◆ Vxc()

const Eigen::MatrixXd & votca::xtp::GW_UKS::Vxc ( Spin spin ) const

private

Definition at line 132 of file gw_uks.cc.

Member Data Documentation

◆ competing_roots_

std::vector<qp_solver::CompetingRoots> votca::xtp::GW_UKS::competing_roots_[2]

mutableprivate

Definition at line 251 of file gw_uks.h.

◆ core_exchange_alpha_

Eigen::MatrixXd votca::xtp::GW_UKS::core_exchange_alpha_

private

Definition at line 258 of file gw_uks.h.

◆ core_exchange_beta_

Eigen::MatrixXd votca::xtp::GW_UKS::core_exchange_beta_

private

Definition at line 259 of file gw_uks.h.

◆ dft_energies_alpha_

const Eigen::VectorXd& votca::xtp::GW_UKS::dft_energies_alpha_

private

Definition at line 318 of file gw_uks.h.

◆ dft_energies_beta_

const Eigen::VectorXd& votca::xtp::GW_UKS::dft_energies_beta_

private

Definition at line 319 of file gw_uks.h.

◆ gw_sc_iteration_

Index votca::xtp::GW_UKS::gw_sc_iteration_ = 0

private

Definition at line 314 of file gw_uks.h.

◆ log_

Logger& votca::xtp::GW_UKS::log_

private

Definition at line 313 of file gw_uks.h.

◆ Mmn_

TCMatrix_gwbse_spin& votca::xtp::GW_UKS::Mmn_

private

Definition at line 315 of file gw_uks.h.

◆ opt_

options votca::xtp::GW_UKS::opt_

private

Definition at line 312 of file gw_uks.h.

◆ ppm_

PPM votca::xtp::GW_UKS::ppm_

private

Definition at line 229 of file gw_uks.h.

◆ qp_iterations_

Index votca::xtp::GW_UKS::qp_iterations_ = 0

private

Definition at line 261 of file gw_uks.h.

◆ qptotal_

Index votca::xtp::GW_UKS::qptotal_ = 0

private

Definition at line 311 of file gw_uks.h.

◆ rpa_

RPA_UKS votca::xtp::GW_UKS::rpa_

private

Definition at line 320 of file gw_uks.h.

◆ screening_builds_

Index votca::xtp::GW_UKS::screening_builds_ = 0

private

Definition at line 260 of file gw_uks.h.

◆ sigma_alpha_

std::unique_ptr<Sigma_base_UKS> votca::xtp::GW_UKS::sigma_alpha_

private

Definition at line 321 of file gw_uks.h.

◆ sigma_beta_

std::unique_ptr<Sigma_base_UKS> votca::xtp::GW_UKS::sigma_beta_

private

Definition at line 322 of file gw_uks.h.

◆ Sigma_c_alpha_

Eigen::MatrixXd votca::xtp::GW_UKS::Sigma_c_alpha_

private

Definition at line 325 of file gw_uks.h.

◆ Sigma_c_beta_

Eigen::MatrixXd votca::xtp::GW_UKS::Sigma_c_beta_

private

Definition at line 326 of file gw_uks.h.

◆ Sigma_x_alpha_

Eigen::MatrixXd votca::xtp::GW_UKS::Sigma_x_alpha_

private

Definition at line 323 of file gw_uks.h.

◆ Sigma_x_beta_

Eigen::MatrixXd votca::xtp::GW_UKS::Sigma_x_beta_

private

Definition at line 324 of file gw_uks.h.

◆ tracked_change_

Eigen::VectorXd votca::xtp::GW_UKS::tracked_change_[2]

mutableprivate

Definition at line 255 of file gw_uks.h.

◆ tracked_local_total_

Index votca::xtp::GW_UKS::tracked_local_total_ = 0

mutableprivate

Definition at line 257 of file gw_uks.h.

◆ tracked_root_

Eigen::VectorXd votca::xtp::GW_UKS::tracked_root_[2]

mutableprivate

Definition at line 253 of file gw_uks.h.

◆ tracked_Z_

Eigen::VectorXd votca::xtp::GW_UKS::tracked_Z_[2]

mutableprivate

Definition at line 254 of file gw_uks.h.

◆ tracking_active_

bool votca::xtp::GW_UKS::tracking_active_ = false

mutableprivate

Definition at line 256 of file gw_uks.h.

◆ vxc_alpha_

const Eigen::MatrixXd& votca::xtp::GW_UKS::vxc_alpha_

private

Definition at line 316 of file gw_uks.h.

◆ vxc_beta_

const Eigen::MatrixXd& votca::xtp::GW_UKS::vxc_beta_

private

Definition at line 317 of file gw_uks.h.

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

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

Classes

Public Member Functions

Private Types

Private Member Functions

Private Attributes

Detailed Description

Member Typedef Documentation

◆ EvalStage

◆ QPRootCandidate

◆ QPStats

◆ QPWindowDiagnostics

Member Enumeration Documentation

◆ Spin

Constructor & Destructor Documentation

◆ GW_UKS()

Member Function Documentation

◆ CalcSpinHomoLumoShift()

◆ CalculateGWPerturbation()

◆ CalculateHQP()

◆ configure()

◆ Converged()

◆ DftEnergies()

◆ DiagonalizeQPHamiltonianAlpha()

◆ DiagonalizeQPHamiltonianBeta()

◆ getGWAResultsAlpha()

◆ getGWAResultsBeta()

◆ getHQPAlpha()

◆ getHQPBeta()

◆ Homo()

◆ LevelLabel()

◆ OccupationTag()

◆ PrintCompetingRoots()

◆ PrintGWA_Energies()

◆ PrintQP_Energies()

◆ QPIterations()

◆ RecordCompetingRoots()

◆ RefineQPInterval()

◆ RPAInputEnergiesAlpha()

◆ RPAInputEnergiesBeta()

◆ ScissorShift_DFTlevel()

◆ ScreeningBuilds()

◆ setCoreExchange()

◆ SigmaC() [1/2]

◆ SigmaC() [2/2]

◆ SigmaEvaluator() [1/2]

◆ SigmaEvaluator() [2/2]

◆ SigmaX() [1/2]

◆ SigmaX() [2/2]

◆ SolveQP()

◆ SolveQP_FixedPoint()

◆ SolveQP_Grid()

◆ SolveQP_Grid_Windowed()

◆ SolveQP_Grid_Windowed_Adaptive()

◆ SolveQP_Grid_Windowed_Dense()

◆ SolveQP_Linearisation()

◆ SpinName()

◆ TrackedLocalSolves()

◆ Vxc()

Member Data Documentation

◆ competing_roots_

◆ core_exchange_alpha_

◆ core_exchange_beta_

◆ dft_energies_alpha_

◆ dft_energies_beta_

◆ gw_sc_iteration_

◆ log_

◆ Mmn_

◆ opt_

◆ ppm_

◆ qp_iterations_

◆ qptotal_

◆ rpa_

◆ screening_builds_

◆ sigma_alpha_

◆ sigma_beta_

◆ Sigma_c_alpha_

◆ Sigma_c_beta_

◆ Sigma_x_alpha_

◆ Sigma_x_beta_

◆ tracked_change_