votca::xtp::EwaldReciprocalSpaceSum Class Reference

#include <ewaldreciprocalspacesum.h>

Collaboration diagram for votca::xtp::EwaldReciprocalSpaceSum:

Classes
struct	KVector

Public Types
using	ProgressCallback = std::function<void(std::size_t, std::size_t)>

Public Member Functions
	EwaldReciprocalSpaceSum (const Eigen::Matrix3d &box, const EwaldRegistry &registry, double alpha, double k_max)
std::size_t	NumKVectors () const
Eigen::Matrix3d	SelfFieldMatrix () const
template<enum Estatic CE>
void	AddFieldAt (PolarSite &target, EwaldChargeState source_state) const
template<enum Estatic CE>
void	AddFieldAtMany (const std::vector< PolarSite * > &targets, EwaldChargeState source_state, const ProgressCallback &progress=ProgressCallback()) const
Eigen::VectorXd	PotentialAtMany (const std::vector< Eigen::Vector3d > &points, EwaldChargeState source_state, const ProgressCallback &progress=ProgressCallback()) const
double	CalcStaticEnergyBetween (const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &foreground, const std::vector< const PolarSite * > &background_exclusions, EwaldChargeState source_state) const
double	CalcInducedSourceEnergyBetween (const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &foreground, const std::vector< const PolarSite * > &background_exclusions, EwaldChargeState source_state) const

Private Member Functions
std::vector< KVector >	GenerateKVectors () const
std::vector< std::complex< double > >	TotalStructureFactors (EwaldChargeState source_state, const ProgressCallback &progress) const

Private Attributes
Eigen::Matrix3d	box_
double	volume_
const EwaldRegistry &	registry_
double	alpha_
double	k_max_
std::vector< KVector >	kvectors_

Detailed Description

Definition at line 113 of file ewaldreciprocalspacesum.h.

Member Typedef Documentation

ProgressCallback

using votca::xtp::EwaldReciprocalSpaceSum::ProgressCallback = std::function<void(std::size_t, std::size_t)>

Definition at line 179 of file ewaldreciprocalspacesum.h.

Constructor & Destructor Documentation

EwaldReciprocalSpaceSum()

votca::xtp::EwaldReciprocalSpaceSum::EwaldReciprocalSpaceSum	(	const Eigen::Matrix3d &	box,
		const EwaldRegistry &	registry,
		double	alpha,
		double	k_max )

Definition at line 34 of file ewaldreciprocalspacesum.cc.

Member Function Documentation

AddFieldAt()

template<enum Estatic CE>

void votca::xtp::EwaldReciprocalSpaceSum::AddFieldAt	(	PolarSite &	target,
		EwaldChargeState	source_state ) const

Definition at line 361 of file ewaldreciprocalspacesum.cc.

AddFieldAtMany()

template<enum Estatic CE>

void votca::xtp::EwaldReciprocalSpaceSum::AddFieldAtMany	(	const std::vector< PolarSite * > &	targets,
		EwaldChargeState	source_state,
		const ProgressCallback &	progress = ProgressCallback() ) const

Definition at line 368 of file ewaldreciprocalspacesum.cc.

CalcInducedSourceEnergyBetween()

double votca::xtp::EwaldReciprocalSpaceSum::CalcInducedSourceEnergyBetween	(	const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &	foreground,
		const std::vector< const PolarSite * > &	background_exclusions,
		EwaldChargeState	source_state ) const

Definition at line 278 of file ewaldreciprocalspacesum.cc.

CalcStaticEnergyBetween()

double votca::xtp::EwaldReciprocalSpaceSum::CalcStaticEnergyBetween	(	const std::vector< std::pair< const PolarSite *, Eigen::Vector3d > > &	foreground,
		const std::vector< const PolarSite * > &	background_exclusions,
		EwaldChargeState	source_state ) const

Definition at line 185 of file ewaldreciprocalspacesum.cc.

GenerateKVectors()

std::vector< EwaldReciprocalSpaceSum::KVector > votca::xtp::EwaldReciprocalSpaceSum::GenerateKVectors ( ) const

private

Definition at line 86 of file ewaldreciprocalspacesum.cc.

NumKVectors()

std::size_t votca::xtp::EwaldReciprocalSpaceSum::NumKVectors ( ) const

inline

Definition at line 133 of file ewaldreciprocalspacesum.h.

PotentialAtMany()

Eigen::VectorXd votca::xtp::EwaldReciprocalSpaceSum::PotentialAtMany	(	const std::vector< Eigen::Vector3d > &	points,
		EwaldChargeState	source_state,
		const ProgressCallback &	progress = ProgressCallback() ) const

Definition at line 409 of file ewaldreciprocalspacesum.cc.

SelfFieldMatrix()

Eigen::Matrix3d votca::xtp::EwaldReciprocalSpaceSum::SelfFieldMatrix

(

)

const

Definition at line 45 of file ewaldreciprocalspacesum.cc.

TotalStructureFactors()

std::vector< std::complex< double > > votca::xtp::EwaldReciprocalSpaceSum::TotalStructureFactors ( EwaldChargeState source_state, const ProgressCallback & progress ) const

private

Definition at line 120 of file ewaldreciprocalspacesum.cc.

Member Data Documentation

alpha_

double votca::xtp::EwaldReciprocalSpaceSum::alpha_

private

Definition at line 303 of file ewaldreciprocalspacesum.h.

box_

Eigen::Matrix3d votca::xtp::EwaldReciprocalSpaceSum::box_

private

Definition at line 300 of file ewaldreciprocalspacesum.h.

k_max_

double votca::xtp::EwaldReciprocalSpaceSum::k_max_

private

Definition at line 304 of file ewaldreciprocalspacesum.h.

kvectors_

std::vector<KVector> votca::xtp::EwaldReciprocalSpaceSum::kvectors_

private

Definition at line 306 of file ewaldreciprocalspacesum.h.

registry_

const EwaldRegistry& votca::xtp::EwaldReciprocalSpaceSum::registry_

private

Definition at line 302 of file ewaldreciprocalspacesum.h.

volume_

double votca::xtp::EwaldReciprocalSpaceSum::volume_

private

Definition at line 301 of file ewaldreciprocalspacesum.h.

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

• xtp/include/votca/xtp/ewaldreciprocalspacesum.h
• xtp/src/libxtp/ewaldreciprocalspacesum.cc