#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)
Index	ScreeningBuilds () const
	Screening builds and QP iterations of the last evGW run.
Index	QPIterations () const
Index	TrackedLocalSolves () const
	Level solves of the last evGW run done by root tracking (locally).
Eigen::VectorXd	getGWAResults () const
void	setReactionField (const Eigen::MatrixXd &R)
	Screen by a static polarizable environment (embedded GW).
void	setCoreExchange (const Eigen::MatrixXd &X)
const Eigen::MatrixXd &	getSigmaReac () 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
void	DressForEnvironment ()
void	PrintReactionFieldShifts () 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< qp_solver::RootCandidate >	SolveQP_Tracked (double intercept0, double frequency0, Index gw_level, QPStats *stats) const
void	RecordCompetingRoots (Index gw_level, const std::vector< QPRootCandidate > &roots, double chosen) const
void	PrintCompetingRoots (Log::Level level) 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_
DFTTimings	timings_
Eigen::MatrixXd	Sigma_x_
Eigen::MatrixXd	Sigma_c_
Eigen::MatrixXd	reaction_field_
Eigen::MatrixXd	dressing_
Eigen::MatrixXd	Sigma_reac_
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_
Eigen::MatrixXd	core_exchange_
Index	screening_builds_ = 0
Index	qp_iterations_ = 0
Index	gw_sc_iteration_
RPA	rpa_
double	qp_midgap_ = 0.0
std::vector< qp_solver::CompetingRoots >	competing_roots_
Eigen::VectorXd	tracked_root_
Eigen::VectorXd	tracked_Z_
Eigen::VectorXd	tracked_change_
bool	tracking_active_ = false
Index	tracked_local_ = 0
Index	tracked_local_total_ = 0

Detailed Description

Definition at line 39 of file gw.h.

Member Typedef Documentation

◆ EvalStage

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

private

Definition at line 41 of file gw.h.

◆ QPRootCandidate

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

private

Definition at line 43 of file gw.h.

◆ QPStats

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

private

Definition at line 42 of file gw.h.

◆ QPWindowDiagnostics

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

private

Definition at line 44 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 47 of file gw.h.

Member Function Documentation

◆ CalcHomoLumoShift()

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

private

Definition at line 118 of file gw.cc.

◆ CalculateGWPerturbation()

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

Definition at line 283 of file gw.cc.

◆ CalculateHQP()

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

Definition at line 1138 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 1178 of file gw.cc.

◆ configure()

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

Definition at line 39 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 1125 of file gw.cc.

◆ DiagonalizeQPHamiltonian()

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

Definition at line 131 of file gw.cc.

◆ DressForEnvironment()

void votca::xtp::GW::DressForEnvironment ( )

private

Definition at line 74 of file gw.cc.

◆ getGWAResults()

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

Definition at line 545 of file gw.cc.

◆ getHQP()

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

Definition at line 125 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 206 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 209 of file gw.h.

◆ getSigmaReac()

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

inline

Definition at line 178 of file gw.h.

◆ PlotSigma()

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

Definition at line 1482 of file gw.cc.

◆ PrintCompetingRoots()

void votca::xtp::GW::PrintCompetingRoots ( Log::Level level ) const

private

Definition at line 556 of file gw.cc.

◆ PrintGWA_Energies()

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

private

Definition at line 138 of file gw.cc.

◆ PrintQP_Energies()

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

private

Definition at line 248 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 178 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 221 of file gw.cc.

◆ PrintReactionFieldShifts()

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

private

Definition at line 84 of file gw.cc.

◆ QPIterations()

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

inline

Definition at line 141 of file gw.h.

◆ RecordCompetingRoots()

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

inlineprivate

Definition at line 411 of file gw.h.

◆ 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 245 of file gw.h.

◆ ScissorShift_DFTlevel()

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

private

Definition at line 275 of file gw.cc.

◆ ScreeningBuilds()

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

inline

Screening builds and QP iterations of the last evGW run.

Definition at line 140 of file gw.h.

◆ setCoreExchange()

void votca::xtp::GW::setCoreExchange ( const Eigen::MatrixXd & X )

inline

Exchange with occupied levels below rpamin (frozen core), in the DFT MO basis of the GW window: added to Sigma_x, which otherwise only sums over the occupied levels in Mmn (from rpamin on). See TCMatrix_gwbse::CoreExchange.

Definition at line 177 of file gw.h.

◆ setReactionField()

void votca::xtp::GW::setReactionField ( const Eigen::MatrixXd & R )

Screen by a static polarizable environment (embedded GW).

R is the environment reaction field in the fill-time auxiliary frame of the three-centre integrals, as EnvironmentScreening::SymmetrizedReactionField returns it. Set before CalculateGWPerturbation; an empty matrix (the default) switches it off.

It enters twice, splitting W = u + (W - u) with u = v + v_reac:

u: v gives the exchange as always, and nothing else; v_reac gives a static COH+SEX self-energy (Sigma_base::CalcReactionFieldMatrix). By its physics that is correlation – it is part of W - v – and it is kept as the frequency-independent part of Sigma_c, apart from the dynamic part, and added wherever Sigma_c is: getHQP, the QP equation, evGW, QSGW. getSigmaReac() returns it; zero without an environment. It is printed as S-R next to S-X and S-C.
W - u: the correlation of the QM electrons, now interacting through u and screened by the environment as well, W = [u^-1 - chi0]^-1 = S [1 - S chi0 S]^-1 S, S = (1 + R)^(1/2). That is the unchanged RPA and correlation machinery run on M S, so the integrals are dressed (TCMatrix_gwbse::DressAuxIndex) after the static terms are formed and before the first screening. They stay dressed when GW is done; the caller undresses them if it needs the bare ones.

Definition at line 68 of file gw.cc.

◆ SolveQP()

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

private

Definition at line 581 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 1107 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 1031 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 977 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 771 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 846 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 752 of file gw.cc.

◆ SolveQP_Tracked()

boost::optional< qp_solver::RootCandidate > votca::xtp::GW::SolveQP_Tracked	(	double	intercept0,
		double	frequency0,
		Index	gw_level,
		QPStats *	stats ) const

private

Definition at line 730 of file gw.cc.

◆ TrackedLocalSolves()

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

inline

Level solves of the last evGW run done by root tracking (locally).

Definition at line 143 of file gw.h.

Member Data Documentation

◆ competing_roots_

std::vector<qp_solver::CompetingRoots> votca::xtp::GW::competing_roots_

mutableprivate

Definition at line 398 of file gw.h.

◆ core_exchange_

Eigen::MatrixXd votca::xtp::GW::core_exchange_

private

Definition at line 278 of file gw.h.

◆ dft_energies_

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

private

Definition at line 276 of file gw.h.

◆ dressing_

Eigen::MatrixXd votca::xtp::GW::dressing_

private

Definition at line 257 of file gw.h.

◆ gw_sc_iteration_

Index votca::xtp::GW::gw_sc_iteration_

private

Definition at line 281 of file gw.h.

◆ log_

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

private

Definition at line 273 of file gw.h.

◆ Mmn_

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

private

Definition at line 274 of file gw.h.

◆ opt_

options votca::xtp::GW::opt_

private

Definition at line 270 of file gw.h.

◆ qp_iterations_

Index votca::xtp::GW::qp_iterations_ = 0

private

Definition at line 280 of file gw.h.

◆ qp_midgap_

double votca::xtp::GW::qp_midgap_ = 0.0

mutableprivate

Definition at line 395 of file gw.h.

◆ qptotal_

Index votca::xtp::GW::qptotal_

private

Definition at line 250 of file gw.h.

◆ qsgw_final_energies_

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

private

Definition at line 268 of file gw.h.

◆ qsgw_rotation_

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

private

Definition at line 261 of file gw.h.

◆ qsgw_seed_energies_

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

private

Definition at line 263 of file gw.h.

◆ reaction_field_

Eigen::MatrixXd votca::xtp::GW::reaction_field_

private

Definition at line 256 of file gw.h.

◆ rpa_

RPA votca::xtp::GW::rpa_

private

Definition at line 283 of file gw.h.

◆ screening_builds_

Index votca::xtp::GW::screening_builds_ = 0

private

Definition at line 279 of file gw.h.

◆ sigma_

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

private

Definition at line 272 of file gw.h.

◆ Sigma_c_

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

private

Definition at line 255 of file gw.h.

◆ Sigma_reac_

Eigen::MatrixXd votca::xtp::GW::Sigma_reac_

private

Definition at line 259 of file gw.h.

◆ Sigma_x_

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

private

Definition at line 254 of file gw.h.

◆ timings_

DFTTimings votca::xtp::GW::timings_

mutableprivate

Definition at line 252 of file gw.h.

◆ tracked_change_

Eigen::VectorXd votca::xtp::GW::tracked_change_

mutableprivate

Definition at line 404 of file gw.h.

◆ tracked_local_

Index votca::xtp::GW::tracked_local_ = 0

mutableprivate

Definition at line 406 of file gw.h.

◆ tracked_local_total_

Index votca::xtp::GW::tracked_local_total_ = 0

mutableprivate

Definition at line 407 of file gw.h.

◆ tracked_root_

Eigen::VectorXd votca::xtp::GW::tracked_root_

mutableprivate

Definition at line 402 of file gw.h.

◆ tracked_Z_

Eigen::VectorXd votca::xtp::GW::tracked_Z_

mutableprivate

Definition at line 403 of file gw.h.

◆ tracking_active_

bool votca::xtp::GW::tracking_active_ = false

mutableprivate

Definition at line 405 of file gw.h.

◆ vxc_

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

private

Definition at line 275 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()

◆ DressForEnvironment()

◆ getGWAResults()

◆ getHQP()

◆ getQSGWRotation()

◆ getQSGWSeedEnergies()

◆ getSigmaReac()

◆ PlotSigma()

◆ PrintCompetingRoots()

◆ PrintGWA_Energies()

◆ PrintQP_Energies()

◆ PrintQSGW_Composition()

◆ PrintQSGW_Energies()

◆ PrintReactionFieldShifts()

◆ QPIterations()

◆ RecordCompetingRoots()

◆ RefineQPInterval()

◆ RPAInputEnergies()

◆ ScissorShift_DFTlevel()

◆ ScreeningBuilds()

◆ setCoreExchange()

◆ setReactionField()

◆ SolveQP()

◆ SolveQP_FixedPoint()

◆ SolveQP_Grid()

◆ SolveQP_Grid_Windowed()

◆ SolveQP_Grid_Windowed_Adaptive()

◆ SolveQP_Grid_Windowed_Dense()

◆ SolveQP_Linearisation()

◆ SolveQP_Tracked()

◆ TrackedLocalSolves()

Member Data Documentation

◆ competing_roots_

◆ core_exchange_

◆ dft_energies_

◆ dressing_

◆ gw_sc_iteration_

◆ log_

◆ Mmn_

◆ opt_

◆ qp_iterations_

◆ qp_midgap_

◆ qptotal_

◆ qsgw_final_energies_

◆ qsgw_rotation_

◆ qsgw_seed_energies_

◆ reaction_field_

◆ rpa_

◆ screening_builds_

◆ sigma_

◆ Sigma_c_

◆ Sigma_reac_

◆ Sigma_x_

◆ timings_

◆ tracked_change_

◆ tracked_local_

◆ tracked_local_total_

◆ tracked_root_

◆ tracked_Z_

◆ tracking_active_