#include <ewaldrealspacesum.h>

Collaboration diagram for votca::xtp::EwaldRealSpaceSum:

[legend]

Classes
struct	NeighborStats
struct	Translation
struct	SearchCounts
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
template<enum Estatic CE>
void	AddFieldAtMany (const std::vector< std::pair< Index, PolarSite * > > &targets, 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, bool converge_static_field=false) const
NeighborStats	GetNeighborStats () const
double	RealSpaceCutoff () const

Private Types
using	NeighborList

Private Member Functions
std::vector< Translation >	GenerateSortedTranslations () const
template<enum Estatic CE>
NeighborList	SearchNeighbors (Index target_segment_id, PolarSite &scratch, EwaldChargeState source_state, bool include_static, SearchCounts &counts) const
template<enum Estatic CE>
void	ApplyNeighborList (const NeighborList &list, PolarSite &target, bool include_static) const
template<enum Estatic CE>
void	PrepareNeighborCacheImpl (const std::vector< std::pair< Index, PolarSite * > > &targets, EwaldChargeState source_state, bool include_static) const
void	InsertNeighborList (const std::pair< const PolarSite *, EwaldChargeState > &key, NeighborList list, const SearchCounts &counts) 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 >, NeighborList, 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.

Member Typedef Documentation

◆ NeighborList

using votca::xtp::EwaldRealSpaceSum::NeighborList

private

Initial value:

std::vector<std::tuple<const PolarSegment*, Index, Eigen::Vector3d>>

Definition at line 335 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 68 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 169 of file ewaldrealspacesum.cc.

◆ AddFieldAtMany()

template<enum Estatic CE>

void votca::xtp::EwaldRealSpaceSum::AddFieldAtMany	(	const std::vector< std::pair< Index, PolarSite * > > &	targets,
		EwaldChargeState	source_state,
		bool	include_static = true ) const

Definition at line 668 of file ewaldrealspacesum.cc.

◆ ApplyNeighborList()

template<enum Estatic CE>

void votca::xtp::EwaldRealSpaceSum::ApplyNeighborList	(	const NeighborList &	list,
		PolarSite &	target,
		bool	include_static ) const

private

Definition at line 133 of file ewaldrealspacesum.cc.

◆ CalcInducedSourceEnergyAt()

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

Definition at line 564 of file ewaldrealspacesum.cc.

◆ CalcStaticEnergyAt()

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

Definition at line 404 of file ewaldrealspacesum.cc.

◆ GenerateSortedTranslations()

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

private

Definition at line 111 of file ewaldrealspacesum.cc.

◆ GetNeighborStats()

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

inline

Definition at line 320 of file ewaldrealspacesum.h.

◆ InsertNeighborList()

void votca::xtp::EwaldRealSpaceSum::InsertNeighborList	(	const std::pair< const PolarSite *, EwaldChargeState > &	key,
		NeighborList	list,
		const SearchCounts &	counts ) const

private

Definition at line 158 of file ewaldrealspacesum.cc.

◆ PotentialAtMany()

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

Definition at line 432 of file ewaldrealspacesum.cc.

◆ PrepareNeighborCache()

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

Definition at line 595 of file ewaldrealspacesum.cc.

◆ PrepareNeighborCacheImpl()

template<enum Estatic CE>

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

private

Definition at line 604 of file ewaldrealspacesum.cc.

◆ RealSpaceCutoff()

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

inline

Definition at line 324 of file ewaldrealspacesum.h.

◆ SearchNeighbors()

template<enum Estatic CE>

EwaldRealSpaceSum::NeighborList votca::xtp::EwaldRealSpaceSum::SearchNeighbors	(	Index	target_segment_id,
		PolarSite &	scratch,
		EwaldChargeState	source_state,
		bool	include_static,
		SearchCounts &	counts ) const

private

Definition at line 198 of file ewaldrealspacesum.cc.

Member Data Documentation

◆ box_

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

private

Definition at line 421 of file ewaldrealspacesum.h.

◆ cached_entries_

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

mutableprivate

Definition at line 412 of file ewaldrealspacesum.h.

◆ cached_targets_

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

mutableprivate

Definition at line 411 of file ewaldrealspacesum.h.

◆ culled_entries_

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

mutableprivate

Definition at line 413 of file ewaldrealspacesum.h.

◆ field_tol_

double votca::xtp::EwaldRealSpaceSum::field_tol_

private

Definition at line 425 of file ewaldrealspacesum.h.

◆ foreground_

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

private

Definition at line 403 of file ewaldrealspacesum.h.

◆ foreground_entries_

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

mutableprivate

Definition at line 415 of file ewaldrealspacesum.h.

◆ interactor_

EwaldRealSpaceInteractor votca::xtp::EwaldRealSpaceSum::interactor_

private

Definition at line 423 of file ewaldrealspacesum.h.

◆ kForegroundMatchTol

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

staticconstexprprivate

Definition at line 393 of file ewaldrealspacesum.h.

◆ kSelfTranslationTol

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

staticconstexprprivate

Definition at line 400 of file ewaldrealspacesum.h.

◆ n_max_

Index votca::xtp::EwaldRealSpaceSum::n_max_

private

Definition at line 427 of file ewaldrealspacesum.h.

◆ neighbor_cache_

std::unordered_map<std::pair<const PolarSite*, EwaldChargeState>, NeighborList, PairHash> votca::xtp::EwaldRealSpaceSum::neighbor_cache_

mutableprivate

Definition at line 463 of file ewaldrealspacesum.h.

◆ r_min_

double votca::xtp::EwaldRealSpaceSum::r_min_

private

Definition at line 424 of file ewaldrealspacesum.h.

◆ real_space_cutoff_

double votca::xtp::EwaldRealSpaceSum::real_space_cutoff_

private

Definition at line 390 of file ewaldrealspacesum.h.

◆ registry_

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

private

Definition at line 422 of file ewaldrealspacesum.h.

◆ segment_radius_

double votca::xtp::EwaldRealSpaceSum::segment_radius_

private

Definition at line 419 of file ewaldrealspacesum.h.

◆ shell_width_

double votca::xtp::EwaldRealSpaceSum::shell_width_

private

Definition at line 426 of file ewaldrealspacesum.h.

◆ translations_

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

private

Definition at line 431 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 Types

Private Member Functions

Private Attributes

Static Private Attributes

Detailed Description

Member Typedef Documentation

◆ NeighborList

Constructor & Destructor Documentation

◆ EwaldRealSpaceSum()

Member Function Documentation

◆ AddFieldAt()

◆ AddFieldAtMany()

◆ ApplyNeighborList()

◆ CalcInducedSourceEnergyAt()

◆ CalcStaticEnergyAt()

◆ GenerateSortedTranslations()

◆ GetNeighborStats()

◆ InsertNeighborList()

◆ PotentialAtMany()

◆ PrepareNeighborCache()

◆ PrepareNeighborCacheImpl()

◆ RealSpaceCutoff()

◆ SearchNeighbors()

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_