Classes
struct	Stats
struct	RootCandidate
struct	WindowDiagnostics
struct	SolverOptions
struct	CompetingRoots

Enumerations
enum class	EvalStage { Scan , Refine , Derivative , Other }

Functions
template<typename QPFunc>
auto	PrefetchIfAvailable (const QPFunc &fqp, const std::vector< double > &nodes, int) -> decltype(fqp.Prefetch(nodes), void())
template<typename QPFunc>
void	PrefetchIfAvailable (const QPFunc &, const std::vector< double > &, long)
template<typename Opt>
double	LegacyFullWindowHalfWidth (const Opt &opt)
template<typename Opt>
double	LegacyAdaptiveShellWidth (const Opt &opt)
template<typename Opt>
void	NormalizeGridSearchOptions (Opt &opt)
double	EffectiveAdaptiveShellWidth (const SolverOptions &opt)
double	RootBracketTolerance (const SolverOptions &opt)
template<typename QPFunc>
double	SolveQP_Bisection (double lowerbound, double f_lowerbound, double upperbound, double f_upperbound, const QPFunc &f, const SolverOptions &opt)
template<typename QPFunc>
double	SolveQP_Brent (double lowerbound, double f_lowerbound, double upperbound, double f_upperbound, const QPFunc &f, const SolverOptions &opt)
bool	AcceptRoot (const RootCandidate &cand, const SolverOptions &opt)
double	ScoreRoot (const RootCandidate &cand)
const RootCandidate &	SelectRoot (const std::vector< RootCandidate > &roots, const SolverOptions &opt)
CompetingRoots	CheckCompetingRoots (const std::vector< RootCandidate > &roots, double chosen)
template<typename QPFunc>
boost::optional< RootCandidate >	RefineQPInterval (double lowerbound, double f_lowerbound, double upperbound, double f_upperbound, const QPFunc &f, double reference, const SolverOptions &opt, bool use_brent)
template<typename QPFunc>
boost::optional< RootCandidate >	SolveQP_Tracked (QPFunc &fqp, double center, double halfwidth, double Z_previous, double min_Z_fraction, const SolverOptions &opt, bool use_brent=false)
template<typename QPFunc>
boost::optional< double >	SolveQP_Grid_Windowed (QPFunc &fqp, double frequency0, double left_limit, double right_limit, Index gw_sc_iteration, const SolverOptions &opt, WindowDiagnostics wdiag=nullptr, std::vector< RootCandidate > accepted_roots_out=nullptr, std::vector< RootCandidate > *rejected_roots_out=nullptr, bool use_brent=false)
boost::optional< double >	LinearisedRoot (double w0, double f0, double fprime)
std::string	LargestResiduals (const Eigen::VectorXd &solution, const Eigen::VectorXd &input, Index first_level, Index n=5)

Enumeration Type Documentation

◆ EvalStage

enum class votca::xtp::qp_solver::EvalStage

strong

Enumerator
Scan
Refine
Derivative
Other

Definition at line 52 of file qp_solver_utils.h.

Function Documentation

◆ AcceptRoot()

bool votca::xtp::qp_solver::AcceptRoot	(	const RootCandidate &	cand,
		const SolverOptions &	opt )

inline

Definition at line 371 of file qp_solver_utils.h.

◆ CheckCompetingRoots()

CompetingRoots votca::xtp::qp_solver::CheckCompetingRoots	(	const std::vector< RootCandidate > &	roots,
		double	chosen )

inline

Definition at line 427 of file qp_solver_utils.h.

◆ EffectiveAdaptiveShellWidth()

double votca::xtp::qp_solver::EffectiveAdaptiveShellWidth ( const SolverOptions & opt )

inline

Definition at line 211 of file qp_solver_utils.h.

◆ LargestResiduals()

std::string votca::xtp::qp_solver::LargestResiduals	(	const Eigen::VectorXd &	solution,
		const Eigen::VectorXd &	input,
		Index	first_level,
		Index	n = 5 )

inline

The n levels with the largest QP residual |solution - input| (largest first) as "level: input -> solution (residual)", for the evGW log. Levels are numbered from first_level.

Definition at line 882 of file qp_solver_utils.h.

◆ LegacyAdaptiveShellWidth()

template<typename Opt>

double votca::xtp::qp_solver::LegacyAdaptiveShellWidth ( const Opt & opt )

inline

Definition at line 149 of file qp_solver_utils.h.

◆ LegacyFullWindowHalfWidth()

template<typename Opt>

double votca::xtp::qp_solver::LegacyFullWindowHalfWidth ( const Opt & opt )

inline

Definition at line 141 of file qp_solver_utils.h.

◆ LinearisedRoot()

boost::optional< double > votca::xtp::qp_solver::LinearisedRoot	(	double	w0,
		double	f0,
		double	fprime )

inline

One Newton step of the QP equation f(w) = 0 from w0, with f0 = f(w0) and fprime = f'(w0) = dSigma_c/dw - 1: w0 - f0 / fprime = w0 + Z f0, with the quasiparticle weight Z = 1 / (1 - dSigma_c/dw). None if f' vanishes.

Definition at line 871 of file qp_solver_utils.h.

◆ NormalizeGridSearchOptions()

template<typename Opt>

void votca::xtp::qp_solver::NormalizeGridSearchOptions ( Opt & opt )

inline

Definition at line 175 of file qp_solver_utils.h.

◆ PrefetchIfAvailable() [1/2]

template<typename QPFunc>

void votca::xtp::qp_solver::PrefetchIfAvailable	(	const QPFunc &	,
		const std::vector< double > &	,
		long	)

Definition at line 50 of file qp_solver_utils.h.

◆ PrefetchIfAvailable() [2/2]

template<typename QPFunc>

auto votca::xtp::qp_solver::PrefetchIfAvailable	(	const QPFunc &	fqp,
		const std::vector< double > &	nodes,
		int	) -> decltype(fqp.Prefetch(nodes), void())

Definition at line 45 of file qp_solver_utils.h.

◆ RefineQPInterval()

template<typename QPFunc>

boost::optional< RootCandidate > votca::xtp::qp_solver::RefineQPInterval	(	double	lowerbound,
		double	f_lowerbound,
		double	upperbound,
		double	f_upperbound,
		const QPFunc &	f,
		double	reference,
		const SolverOptions &	opt,
		bool	use_brent )

Definition at line 454 of file qp_solver_utils.h.

◆ RootBracketTolerance()

double votca::xtp::qp_solver::RootBracketTolerance ( const SolverOptions & opt )

inline

Bracket width at which the interval refinement stops if |f| has not yet dropped below g_sc_limit. Roots are accepted only with |f| <= g_sc_limit (AcceptRoot), and |f'| = 1/Z <= 1/min_accepted_Z near a root, so a root located to within this width has an acceptable residual even for the smallest accepted weight: the refinement does not throw away roots by stopping early.

Definition at line 225 of file qp_solver_utils.h.

◆ ScoreRoot()

double votca::xtp::qp_solver::ScoreRoot ( const RootCandidate & cand )

inline

Definition at line 395 of file qp_solver_utils.h.

◆ SelectRoot()

const RootCandidate & votca::xtp::qp_solver::SelectRoot	(	const std::vector< RootCandidate > &	roots,
		const SolverOptions &	opt )

inline

The accepted root to use: the largest weight (ScoreRoot), or with prefer_nearest_root the one closest to the reference. roots not empty.

Definition at line 401 of file qp_solver_utils.h.

◆ SolveQP_Bisection()

template<typename QPFunc>

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

Definition at line 230 of file qp_solver_utils.h.

◆ SolveQP_Brent()

template<typename QPFunc>

double votca::xtp::qp_solver::SolveQP_Brent	(	double	lowerbound,
		double	f_lowerbound,
		double	upperbound,
		double	f_upperbound,
		const QPFunc &	f,
		const SolverOptions &	opt )

Definition at line 267 of file qp_solver_utils.h.

◆ SolveQP_Grid_Windowed()

template<typename QPFunc>

boost::optional< double > votca::xtp::qp_solver::SolveQP_Grid_Windowed	(	QPFunc &	fqp,
		double	frequency0,
		double	left_limit,
		double	right_limit,
		Index	gw_sc_iteration,
		const SolverOptions &	opt,
		WindowDiagnostics *	wdiag = nullptr,
		std::vector< RootCandidate > *	accepted_roots_out = nullptr,
		std::vector< RootCandidate > *	rejected_roots_out = nullptr,
		bool	use_brent = false )

Definition at line 557 of file qp_solver_utils.h.

◆ SolveQP_Tracked()

template<typename QPFunc>

boost::optional< RootCandidate > votca::xtp::qp_solver::SolveQP_Tracked	(	QPFunc &	fqp,
		double	center,
		double	halfwidth,
		double	Z_previous,
		double	min_Z_fraction,
		const SolverOptions &	opt,
		bool	use_brent = false )

Root tracking: the root of the branch found in the previous iteration, searched only in [center - halfwidth, center + halfwidth] with the dense spacing. Returns the accepted root closest to center whose weight is at least min_Z_fraction of the previous one (the branch has not faded into a satellite); none if there is no such root, so that the caller falls back to the full search.

Definition at line 524 of file qp_solver_utils.h.

Classes

Enumerations

Functions

Enumeration Type Documentation

◆ EvalStage

Function Documentation

◆ AcceptRoot()

◆ CheckCompetingRoots()

◆ EffectiveAdaptiveShellWidth()

◆ LargestResiduals()

◆ LegacyAdaptiveShellWidth()

◆ LegacyFullWindowHalfWidth()

◆ LinearisedRoot()

◆ NormalizeGridSearchOptions()

◆ PrefetchIfAvailable() [1/2]

◆ PrefetchIfAvailable() [2/2]

◆ RefineQPInterval()

◆ RootBracketTolerance()

◆ ScoreRoot()

◆ SelectRoot()

◆ SolveQP_Bisection()

◆ SolveQP_Brent()

◆ SolveQP_Grid_Windowed()

◆ SolveQP_Tracked()