#include <ewaldperiodicdipoleoperator.h>

Inheritance diagram for votca::xtp::EwaldPeriodicDipoleOperator:

Collaboration diagram for votca::xtp::EwaldPeriodicDipoleOperator:

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Classes
struct	RawMultiplyTimings
class	InnerIterator

Public Types
enum	{ ColsAtCompileTime = Eigen::Dynamic , MaxColsAtCompileTime = Eigen::Dynamic , IsRowMajor = false }
using	Scalar = double
using	RealScalar = double
using	StorageIndex = votca::Index

Public Member Functions
	EwaldPeriodicDipoleOperator (EwaldRegistry &registry, const EwaldRealSpaceSum &real_sum, const EwaldReciprocalSpaceSum &recip_sum, const EwaldShapeCorrection &shape, std::vector< Index > ids, double alpha_ewald, double thole_a)
const RawMultiplyTimings &	Timings () const
Index	rows () const
Index	cols () const
Index	outerSize () const
template<typename Vtype>
Eigen::Product< EwaldPeriodicDipoleOperator, Vtype, Eigen::AliasFreeProduct >	operator* (const Eigen::MatrixBase< Vtype > &x) const
double	operator() (Index i, Index j) const
Eigen::VectorXd	multiply (const Eigen::VectorXd &v) const

Private Member Functions
Eigen::VectorXd	RawMultiply (const Eigen::VectorXd &v) const
void	AddIntraSegmentCoupling (const Eigen::VectorXd &v, Eigen::VectorXd &result) const
std::pair< Index, Index >	LocateSite (Index i) const

Private Attributes
EwaldRegistry &	registry_
const EwaldRealSpaceSum &	real_sum_
const EwaldReciprocalSpaceSum &	recip_sum_
const EwaldShapeCorrection &	shape_
std::vector< Index >	ids_
EwaldRealSpaceInteractor	intra_interactor_
std::vector< Index >	offsets_
Index	size_
Eigen::VectorXd	baseline_
RawMultiplyTimings	timings_
Eigen::Matrix3d	self_field_matrix_

Detailed Description

Definition at line 119 of file ewaldperiodicdipoleoperator.h.

Member Typedef Documentation

◆ RealScalar

using votca::xtp::EwaldPeriodicDipoleOperator::RealScalar = double

Definition at line 124 of file ewaldperiodicdipoleoperator.h.

◆ Scalar

using votca::xtp::EwaldPeriodicDipoleOperator::Scalar = double

Definition at line 123 of file ewaldperiodicdipoleoperator.h.

◆ StorageIndex

using votca::xtp::EwaldPeriodicDipoleOperator::StorageIndex = votca::Index

Definition at line 125 of file ewaldperiodicdipoleoperator.h.

Member Enumeration Documentation

◆ anonymous enum

anonymous enum

Enumerator
ColsAtCompileTime
MaxColsAtCompileTime
IsRowMajor

Definition at line 126 of file ewaldperiodicdipoleoperator.h.

Constructor & Destructor Documentation

◆ EwaldPeriodicDipoleOperator()

votca::xtp::EwaldPeriodicDipoleOperator::EwaldPeriodicDipoleOperator	(	EwaldRegistry &	registry,
		const EwaldRealSpaceSum &	real_sum,
		const EwaldReciprocalSpaceSum &	recip_sum,
		const EwaldShapeCorrection &	shape,
		std::vector< Index >	ids,
		double	alpha_ewald,
		double	thole_a )

Definition at line 33 of file ewaldperiodicdipoleoperator.cc.

Member Function Documentation

◆ AddIntraSegmentCoupling()

void votca::xtp::EwaldPeriodicDipoleOperator::AddIntraSegmentCoupling	(	const Eigen::VectorXd &	v,
		Eigen::VectorXd &	result ) const

private

Definition at line 213 of file ewaldperiodicdipoleoperator.cc.

◆ cols()

Index votca::xtp::EwaldPeriodicDipoleOperator::cols ( ) const

inline

Definition at line 189 of file ewaldperiodicdipoleoperator.h.

◆ LocateSite()

std::pair< Index, Index > votca::xtp::EwaldPeriodicDipoleOperator::LocateSite ( Index i ) const

private

Definition at line 78 of file ewaldperiodicdipoleoperator.cc.

◆ multiply()

Eigen::VectorXd votca::xtp::EwaldPeriodicDipoleOperator::multiply ( const Eigen::VectorXd & v ) const

Definition at line 267 of file ewaldperiodicdipoleoperator.cc.

◆ operator()()

double votca::xtp::EwaldPeriodicDipoleOperator::operator()	(	Index	i,
		Index	j ) const

Definition at line 87 of file ewaldperiodicdipoleoperator.cc.

◆ operator*()

template<typename Vtype>

Eigen::Product< EwaldPeriodicDipoleOperator, Vtype, Eigen::AliasFreeProduct > votca::xtp::EwaldPeriodicDipoleOperator::operator* ( const Eigen::MatrixBase< Vtype > & x ) const

inline

Definition at line 194 of file ewaldperiodicdipoleoperator.h.