#include <ewaldrealspacesum.h>

Collaboration diagram for votca::xtp::EwaldRealSpaceSum:

[legend]

Classes
struct	NeighborStats
struct	Translation
struct	PairHash

Public Member Functions
	EwaldRealSpaceSum (const Eigen::Matrix3d &box, const EwaldRegistry &registry, double alpha, double thole_a, double r_min, double field_tol, double shell_width=0.945, Index n_max=15, double screening_factor=6.0, const std::vector< std::pair< Index, Eigen::Vector3d > > &foreground={})
template<enum Estatic CE>
void	AddFieldAt (Index target_segment_id, PolarSite &target, EwaldChargeState source_state, bool include_static=true) const
double	CalcStaticEnergyAt (const PolarSite &target, EwaldChargeState source_state) const
Eigen::VectorXd	PotentialAtMany (Index target_segment_id, const std::vector< Eigen::Vector3d > &points, EwaldChargeState source_state) const
double	CalcInducedSourceEnergyAt (const PolarSite &target, EwaldChargeState source_state) const
void	PrepareNeighborCache (const std::vector< std::pair< Index, PolarSite * > > &targets, EwaldChargeState source_state) const
NeighborStats	GetNeighborStats () const
double	RealSpaceCutoff () const

Private Member Functions
std::vector< Translation >	GenerateSortedTranslations () const

Private Attributes
double	real_space_cutoff_
std::map< Index, std::vector< Eigen::Vector3d > >	foreground_
Index	cached_targets_ = 0
Index	cached_entries_ = 0
Index	culled_entries_ = 0
Index	foreground_entries_ = 0
double	segment_radius_
Eigen::Matrix3d	box_
const EwaldRegistry &	registry_
EwaldRealSpaceInteractor	interactor_
double	r_min_
double	field_tol_
double	shell_width_
Index	n_max_
std::vector< Translation >	translations_
std::unordered_map< std::pair< const PolarSite , EwaldChargeState >, std::vector< std::tuple< const PolarSegment , Index, Eigen::Vector3d > >, PairHash >	neighbor_cache_

Static Private Attributes
static constexpr double	kForegroundMatchTol = 1e-4
static constexpr double	kSelfTranslationTol = 1e-8

Detailed Description

Definition at line 95 of file ewaldrealspacesum.h.

Constructor & Destructor Documentation

◆ EwaldRealSpaceSum()

votca::xtp::EwaldRealSpaceSum::EwaldRealSpaceSum	(	const Eigen::Matrix3d &	box,
		const EwaldRegistry &	registry,
		double	alpha,
		double	thole_a,
		double	r_min,
		double	field_tol,
		double	shell_width = 0.945,
		Index	n_max = 15,
		double	screening_factor = 6.0,
		const std::vector< std::pair< Index, Eigen::Vector3d > > &	foreground = {} )

Definition at line 67 of file ewaldrealspacesum.cc.

Member Function Documentation

◆ AddFieldAt()

template<enum Estatic CE>

void votca::xtp::EwaldRealSpaceSum::AddFieldAt	(	Index	target_segment_id,
		PolarSite &	target,
		EwaldChargeState	source_state,
		bool	include_static = true ) const

Definition at line 132 of file ewaldrealspacesum.cc.

◆ CalcInducedSourceEnergyAt()

double votca::xtp::EwaldRealSpaceSum::CalcInducedSourceEnergyAt	(	const PolarSite &	target,
		EwaldChargeState	source_state ) const

Definition at line 532 of file ewaldrealspacesum.cc.

◆ CalcStaticEnergyAt()

double votca::xtp::EwaldRealSpaceSum::CalcStaticEnergyAt	(	const PolarSite &	target,
		EwaldChargeState	source_state ) const

Definition at line 375 of file ewaldrealspacesum.cc.

◆ GenerateSortedTranslations()

std::vector< EwaldRealSpaceSum::Translation > votca::xtp::EwaldRealSpaceSum::GenerateSortedTranslations ( ) const

private

Definition at line 110 of file ewaldrealspacesum.cc.

◆ GetNeighborStats()

NeighborStats votca::xtp::EwaldRealSpaceSum::GetNeighborStats ( ) const

inline

Definition at line 292 of file ewaldrealspacesum.h.

◆ PotentialAtMany()

Eigen::VectorXd votca::xtp::EwaldRealSpaceSum::PotentialAtMany	(	Index	target_segment_id,
		const std::vector< Eigen::Vector3d > &	points,
		EwaldChargeState	source_state ) const

Definition at line 403 of file ewaldrealspacesum.cc.

◆ PrepareNeighborCache()

void votca::xtp::EwaldRealSpaceSum::PrepareNeighborCache	(	const std::vector< std::pair< Index, PolarSite * > > &	targets,
		EwaldChargeState	source_state ) const

Definition at line 563 of file ewaldrealspacesum.cc.

◆ RealSpaceCutoff()

double votca::xtp::EwaldRealSpaceSum::RealSpaceCutoff ( ) const

inline

Definition at line 296 of file ewaldrealspacesum.h.

Member Data Documentation

◆ box_

Eigen::Matrix3d votca::xtp::EwaldRealSpaceSum::box_

private

Definition at line 354 of file ewaldrealspacesum.h.

◆ cached_entries_

Index votca::xtp::EwaldRealSpaceSum::cached_entries_ = 0

mutableprivate

Definition at line 345 of file ewaldrealspacesum.h.

◆ cached_targets_

Index votca::xtp::EwaldRealSpaceSum::cached_targets_ = 0

mutableprivate

Definition at line 344 of file ewaldrealspacesum.h.

◆ culled_entries_

Index votca::xtp::EwaldRealSpaceSum::culled_entries_ = 0

mutableprivate

Definition at line 346 of file ewaldrealspacesum.h.

◆ field_tol_

double votca::xtp::EwaldRealSpaceSum::field_tol_

private

Definition at line 358 of file ewaldrealspacesum.h.

◆ foreground_

std::map<Index, std::vector<Eigen::Vector3d> > votca::xtp::EwaldRealSpaceSum::foreground_

private

Definition at line 336 of file ewaldrealspacesum.h.

◆ foreground_entries_

Index votca::xtp::EwaldRealSpaceSum::foreground_entries_ = 0

mutableprivate

Definition at line 348 of file ewaldrealspacesum.h.

◆ interactor_

EwaldRealSpaceInteractor votca::xtp::EwaldRealSpaceSum::interactor_

private

Definition at line 356 of file ewaldrealspacesum.h.

◆ kForegroundMatchTol

double votca::xtp::EwaldRealSpaceSum::kForegroundMatchTol = 1e-4

staticconstexprprivate

Definition at line 326 of file ewaldrealspacesum.h.

◆ kSelfTranslationTol

double votca::xtp::EwaldRealSpaceSum::kSelfTranslationTol = 1e-8

staticconstexprprivate

Definition at line 333 of file ewaldrealspacesum.h.

◆ n_max_

Index votca::xtp::EwaldRealSpaceSum::n_max_

private

Definition at line 360 of file ewaldrealspacesum.h.

◆ neighbor_cache_

std::unordered_map< std::pair<const PolarSite*, EwaldChargeState>, std::vector<std::tuple<const PolarSegment*, Index, Eigen::Vector3d> >, PairHash> votca::xtp::EwaldRealSpaceSum::neighbor_cache_

mutableprivate

Definition at line 398 of file ewaldrealspacesum.h.

◆ r_min_

double votca::xtp::EwaldRealSpaceSum::r_min_

private

Definition at line 357 of file ewaldrealspacesum.h.

◆ real_space_cutoff_

double votca::xtp::EwaldRealSpaceSum::real_space_cutoff_

private

Definition at line 323 of file ewaldrealspacesum.h.

◆ registry_

const EwaldRegistry& votca::xtp::EwaldRealSpaceSum::registry_

private

Definition at line 355 of file ewaldrealspacesum.h.

◆ segment_radius_

double votca::xtp::EwaldRealSpaceSum::segment_radius_

private

Definition at line 352 of file ewaldrealspacesum.h.

◆ shell_width_

double votca::xtp::EwaldRealSpaceSum::shell_width_

private

Definition at line 359 of file ewaldrealspacesum.h.

◆ translations_

std::vector<Translation> votca::xtp::EwaldRealSpaceSum::translations_

private

Definition at line 364 of file ewaldrealspacesum.h.

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

xtp/include/votca/xtp/ewaldrealspacesum.h
xtp/src/libxtp/ewaldrealspacesum.cc

Classes

Public Member Functions

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ EwaldRealSpaceSum()

Member Function Documentation

◆ AddFieldAt()

◆ CalcInducedSourceEnergyAt()

◆ CalcStaticEnergyAt()

◆ GenerateSortedTranslations()

◆ GetNeighborStats()

◆ PotentialAtMany()

◆ PrepareNeighborCache()

◆ RealSpaceCutoff()

Member Data Documentation

◆ box_

◆ cached_entries_

◆ cached_targets_

◆ culled_entries_

◆ field_tol_

◆ foreground_

◆ foreground_entries_

◆ interactor_

◆ kForegroundMatchTol

◆ kSelfTranslationTol

◆ n_max_

◆ neighbor_cache_

◆ r_min_

◆ real_space_cutoff_

◆ registry_

◆ segment_radius_

◆ shell_width_

◆ translations_