qp_solver_utils.h File Reference

#include <algorithm>
#include <cmath>
#include <cstddef>
#include <limits>
#include <stdexcept>
#include <vector>
#include <boost/optional.hpp>

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Classes
struct	votca::xtp::qp_solver::Stats
struct	votca::xtp::qp_solver::RootCandidate
struct	votca::xtp::qp_solver::WindowDiagnostics
struct	votca::xtp::qp_solver::SolverOptions

Namespaces
namespace	votca
	Provides a means for comparing floating point numbers.
namespace	votca::xtp
	Charge transport classes.
namespace	votca::xtp::qp_solver

Macros
#define	VOTCA_XTP_QP_SOLVER_UTILS_H

Enumerations
enum class	votca::xtp::qp_solver::EvalStage { votca::xtp::qp_solver::Scan , votca::xtp::qp_solver::Refine , votca::xtp::qp_solver::Derivative , votca::xtp::qp_solver::Other }

Functions
template<typename Opt>
double	votca::xtp::qp_solver::LegacyFullWindowHalfWidth (const Opt &opt)
template<typename Opt>
double	votca::xtp::qp_solver::LegacyAdaptiveShellWidth (const Opt &opt)
template<typename Opt>
void	votca::xtp::qp_solver::NormalizeGridSearchOptions (Opt &opt)
double	votca::xtp::qp_solver::EffectiveAdaptiveShellWidth (const SolverOptions &opt)
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)
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)
bool	votca::xtp::qp_solver::AcceptRoot (const RootCandidate &cand, const SolverOptions &opt)
double	votca::xtp::qp_solver::ScoreRoot (const RootCandidate &cand)
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)
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)

Macro Definition Documentation

VOTCA_XTP_QP_SOLVER_UTILS_H

#define VOTCA_XTP_QP_SOLVER_UTILS_H

Definition at line 22 of file qp_solver_utils.h.