votca::xtp::EwaldRealSpaceInteractor Class Reference

#include <ewaldrealspaceinteractor.h>

Classes
struct	BFunctions
struct	TholeFactors

Public Member Functions
	EwaldRealSpaceInteractor (double alpha, double thole_a=0.39)
template<class T, enum Estatic CE>
double	ApplyStaticField (const T &site1, PolarSite &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
template<class T, enum Estatic CE>
void	ApplyErfStaticFieldCorrection (const T &site1, PolarSite &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
template<enum Estatic CE>
void	ApplyErfInducedFieldCorrection (const PolarSite &site1, PolarSite &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
template<enum Estatic CE>
double	ApplyInducedField (const PolarSite &site1, PolarSite &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
template<class S1, class S2>
double	CalcStaticEnergy (const S1 &site1, const S2 &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
template<class S1, class S2>
double	CalcErfStaticEnergy (const S1 &site1, const S2 &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
double	CalcInducedEnergy (const PolarSite &site1, const PolarSite &site2) const
double	CalcInducedSourceEnergy (const PolarSite &site1, const PolarSite &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero(), bool damp=true) const
double	CalcErfInducedSourceEnergy (const PolarSite &site1, const PolarSite &site2, const Eigen::Vector3d &source_shift=Eigen::Vector3d::Zero()) const
double	ScreenedPotential (double q, const Eigen::Vector3d &mu, const Eigen::Vector3d &r_vec) const
double	ErfPotential (double q, const Eigen::Vector3d &mu, const Eigen::Vector3d &r_vec) const
BFunctions	ComputeB (double r) const
BFunctions	ComputeErfB (double r) const
TholeFactors	ComputeThole (double r, const PolarSite &site1, const PolarSite &site2) const

Private Attributes
double	alpha_
double	thole_

Static Private Attributes
static constexpr double	kCoincidenceTol = 1e-2

Detailed Description

Definition at line 75 of file ewaldrealspaceinteractor.h.

Constructor & Destructor Documentation

EwaldRealSpaceInteractor()

votca::xtp::EwaldRealSpaceInteractor::EwaldRealSpaceInteractor ( double alpha, double thole_a = 0.39 )

inlineexplicit

Definition at line 77 of file ewaldrealspaceinteractor.h.

Member Function Documentation

ApplyErfInducedFieldCorrection()

template<enum Estatic CE>

void votca::xtp::EwaldRealSpaceInteractor::ApplyErfInducedFieldCorrection	(	const PolarSite &	site1,
		PolarSite &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 210 of file ewaldrealspaceinteractor.cc.

ApplyErfStaticFieldCorrection()

template<class T, enum Estatic CE>

void votca::xtp::EwaldRealSpaceInteractor::ApplyErfStaticFieldCorrection	(	const T &	site1,
		PolarSite &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 154 of file ewaldrealspaceinteractor.cc.

ApplyInducedField()

template<enum Estatic CE>

double votca::xtp::EwaldRealSpaceInteractor::ApplyInducedField	(	const PolarSite &	site1,
		PolarSite &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 270 of file ewaldrealspaceinteractor.cc.

ApplyStaticField()

template<class T, enum Estatic CE>

double votca::xtp::EwaldRealSpaceInteractor::ApplyStaticField	(	const T &	site1,
		PolarSite &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 129 of file ewaldrealspaceinteractor.cc.

CalcErfInducedSourceEnergy()

double votca::xtp::EwaldRealSpaceInteractor::CalcErfInducedSourceEnergy	(	const PolarSite &	site1,
		const PolarSite &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 369 of file ewaldrealspaceinteractor.cc.

CalcErfStaticEnergy()

template<class S1, class S2>

template double votca::xtp::EwaldRealSpaceInteractor::CalcErfStaticEnergy< PolarSite, PolarSite >	(	const S1 &	site1,
		const S2 &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 331 of file ewaldrealspaceinteractor.cc.

CalcInducedEnergy()

double votca::xtp::EwaldRealSpaceInteractor::CalcInducedEnergy	(	const PolarSite &	site1,
		const PolarSite &	site2 ) const

Definition at line 400 of file ewaldrealspaceinteractor.cc.

CalcInducedSourceEnergy()

double votca::xtp::EwaldRealSpaceInteractor::CalcInducedSourceEnergy	(	const PolarSite &	site1,
		const PolarSite &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero(),
		bool	damp = true ) const

Definition at line 424 of file ewaldrealspaceinteractor.cc.

CalcStaticEnergy()

template<class S1, class S2>

template double votca::xtp::EwaldRealSpaceInteractor::CalcStaticEnergy< PolarSite, PolarSite >	(	const S1 &	site1,
		const S2 &	site2,
		const Eigen::Vector3d &	source_shift = Eigen::Vector3d::Zero() ) const

Definition at line 313 of file ewaldrealspaceinteractor.cc.

ComputeB()

EwaldRealSpaceInteractor::BFunctions votca::xtp::EwaldRealSpaceInteractor::ComputeB

(

double

r

)

const

Definition at line 33 of file ewaldrealspaceinteractor.cc.

ComputeErfB()

EwaldRealSpaceInteractor::BFunctions votca::xtp::EwaldRealSpaceInteractor::ComputeErfB

(

double

r

)

const

Definition at line 48 of file ewaldrealspaceinteractor.cc.

ComputeThole()

EwaldRealSpaceInteractor::TholeFactors votca::xtp::EwaldRealSpaceInteractor::ComputeThole	(	double	r,
		const PolarSite &	site1,
		const PolarSite &	site2 ) const

Definition at line 77 of file ewaldrealspaceinteractor.cc.

ErfPotential()

double votca::xtp::EwaldRealSpaceInteractor::ErfPotential	(	double	q,
		const Eigen::Vector3d &	mu,
		const Eigen::Vector3d &	r_vec ) const

Definition at line 66 of file ewaldrealspaceinteractor.cc.

ScreenedPotential()

double votca::xtp::EwaldRealSpaceInteractor::ScreenedPotential	(	double	q,
		const Eigen::Vector3d &	mu,
		const Eigen::Vector3d &	r_vec ) const

Definition at line 60 of file ewaldrealspaceinteractor.cc.

Member Data Documentation

alpha_

double votca::xtp::EwaldRealSpaceInteractor::alpha_

private

Definition at line 329 of file ewaldrealspaceinteractor.h.

kCoincidenceTol

double votca::xtp::EwaldRealSpaceInteractor::kCoincidenceTol = 1e-2

staticconstexprprivate

Definition at line 327 of file ewaldrealspaceinteractor.h.

thole_

double votca::xtp::EwaldRealSpaceInteractor::thole_

private

Definition at line 330 of file ewaldrealspaceinteractor.h.

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

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