votca::xtp::qp_solver Namespace Reference

Classes
struct	RootCandidate
struct	SolverOptions
struct	Stats
struct	WindowDiagnostics

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

Functions
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)
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)
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< 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)

Enumeration Type Documentation

EvalStage

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

strong

Enumerator
Scan
Refine
Derivative
Other

Definition at line 37 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 330 of file qp_solver_utils.h.

EffectiveAdaptiveShellWidth()

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

inline

Definition at line 191 of file qp_solver_utils.h.

LegacyAdaptiveShellWidth()

template<typename Opt>

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

inline

Definition at line 129 of file qp_solver_utils.h.

LegacyFullWindowHalfWidth()

template<typename Opt>

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

inline

Definition at line 121 of file qp_solver_utils.h.

NormalizeGridSearchOptions()

template<typename Opt>

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

inline

Definition at line 155 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 359 of file qp_solver_utils.h.

ScoreRoot()

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

inline

Definition at line 354 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 200 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 230 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 395 of file qp_solver_utils.h.