votca 2026-dev
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votca::xtp::ewaldcontainer::PotentialData Class Reference

#include <ewaldcontainer.h>

Collaboration diagram for votca::xtp::ewaldcontainer::PotentialData:
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Public Member Functions

 PotentialData ()=default
 PotentialData (double eta)
void setEta (double eta)
double eta () const
void addCharge (double q, const Eigen::Vector3d &pos)
const std::vector< PointCharge > & charges () const
std::vector< PointCharge > & charges ()
size_t numCharges () const
void addDipole (const Eigen::Vector3d &mu, const Eigen::Vector3d &pos)
const std::vector< PointDipole > & dipoles () const
std::vector< PointDipole > & dipoles ()
size_t numDipoles () const
void addReciprocalTerm (const Eigen::Vector3d &G, const std::complex< double > &coeff)
const std::vector< ReciprocalTerm > & reciprocalTerms () const
std::vector< ReciprocalTerm > & reciprocalTerms ()
size_t numReciprocalTerms () const
bool empty () const
void clear ()
double totalCharge () const
void setShapeFactors (Eigen::Vector4d vector)
Eigen::Vector4d & shapeFactors ()
const Eigen::Vector4d & shapeFactors () const

Private Attributes

double eta_ = 0.0
const double nm_inv_to_bohr_inv = tools::conv::bohr2nm
std::vector< PointCharge > charges_
std::vector< PointDipole > dipoles_
std::vector< ReciprocalTerm > reciprocal_terms_
Eigen::Vector4d shape_factors_ = Eigen::VectorXd::Zero(4)

Detailed Description

Definition at line 48 of file ewaldcontainer.h.

Constructor & Destructor Documentation

◆ PotentialData() [1/2]

votca::xtp::ewaldcontainer::PotentialData::PotentialData ( )
default

◆ PotentialData() [2/2]

votca::xtp::ewaldcontainer::PotentialData::PotentialData ( double eta)
inlineexplicit

Definition at line 52 of file ewaldcontainer.h.

Member Function Documentation

◆ addCharge()

void votca::xtp::ewaldcontainer::PotentialData::addCharge ( double q,
const Eigen::Vector3d & pos )
inline

Definition at line 68 of file ewaldcontainer.h.

◆ addDipole()

void votca::xtp::ewaldcontainer::PotentialData::addDipole ( const Eigen::Vector3d & mu,
const Eigen::Vector3d & pos )
inline

Definition at line 79 of file ewaldcontainer.h.

◆ addReciprocalTerm()

void votca::xtp::ewaldcontainer::PotentialData::addReciprocalTerm ( const Eigen::Vector3d & G,
const std::complex< double > & coeff )
inline

Definition at line 90 of file ewaldcontainer.h.

◆ charges() [1/2]

std::vector< PointCharge > & votca::xtp::ewaldcontainer::PotentialData::charges ( )
inline

Definition at line 73 of file ewaldcontainer.h.

◆ charges() [2/2]

const std::vector< PointCharge > & votca::xtp::ewaldcontainer::PotentialData::charges ( ) const
inline

Definition at line 72 of file ewaldcontainer.h.

◆ clear()

void votca::xtp::ewaldcontainer::PotentialData::clear ( )
inline

Definition at line 110 of file ewaldcontainer.h.

◆ dipoles() [1/2]

std::vector< PointDipole > & votca::xtp::ewaldcontainer::PotentialData::dipoles ( )
inline

Definition at line 84 of file ewaldcontainer.h.

◆ dipoles() [2/2]

const std::vector< PointDipole > & votca::xtp::ewaldcontainer::PotentialData::dipoles ( ) const
inline

Definition at line 83 of file ewaldcontainer.h.

◆ empty()

bool votca::xtp::ewaldcontainer::PotentialData::empty ( ) const
inline

Definition at line 106 of file ewaldcontainer.h.

◆ eta()

double votca::xtp::ewaldcontainer::PotentialData::eta ( ) const
inline

Definition at line 64 of file ewaldcontainer.h.

◆ numCharges()

size_t votca::xtp::ewaldcontainer::PotentialData::numCharges ( ) const
inline

Definition at line 75 of file ewaldcontainer.h.

◆ numDipoles()

size_t votca::xtp::ewaldcontainer::PotentialData::numDipoles ( ) const
inline

Definition at line 86 of file ewaldcontainer.h.

◆ numReciprocalTerms()

size_t votca::xtp::ewaldcontainer::PotentialData::numReciprocalTerms ( ) const
inline

Definition at line 102 of file ewaldcontainer.h.

◆ reciprocalTerms() [1/2]

std::vector< ReciprocalTerm > & votca::xtp::ewaldcontainer::PotentialData::reciprocalTerms ( )
inline

Definition at line 100 of file ewaldcontainer.h.

◆ reciprocalTerms() [2/2]

const std::vector< ReciprocalTerm > & votca::xtp::ewaldcontainer::PotentialData::reciprocalTerms ( ) const
inline

Definition at line 96 of file ewaldcontainer.h.

◆ setEta()

void votca::xtp::ewaldcontainer::PotentialData::setEta ( double eta)
inline

Definition at line 56 of file ewaldcontainer.h.

◆ setShapeFactors()

void votca::xtp::ewaldcontainer::PotentialData::setShapeFactors ( Eigen::Vector4d vector)
inline

Definition at line 126 of file ewaldcontainer.h.

◆ shapeFactors() [1/2]

Eigen::Vector4d & votca::xtp::ewaldcontainer::PotentialData::shapeFactors ( )
inline

Definition at line 130 of file ewaldcontainer.h.

◆ shapeFactors() [2/2]

const Eigen::Vector4d & votca::xtp::ewaldcontainer::PotentialData::shapeFactors ( ) const
inline

Definition at line 132 of file ewaldcontainer.h.

◆ totalCharge()

double votca::xtp::ewaldcontainer::PotentialData::totalCharge ( ) const
inline

Definition at line 118 of file ewaldcontainer.h.

Member Data Documentation

◆ charges_

std::vector<PointCharge> votca::xtp::ewaldcontainer::PotentialData::charges_
private

Definition at line 138 of file ewaldcontainer.h.

◆ dipoles_

std::vector<PointDipole> votca::xtp::ewaldcontainer::PotentialData::dipoles_
private

Definition at line 139 of file ewaldcontainer.h.

◆ eta_

double votca::xtp::ewaldcontainer::PotentialData::eta_ = 0.0
private

Definition at line 135 of file ewaldcontainer.h.

◆ nm_inv_to_bohr_inv

const double votca::xtp::ewaldcontainer::PotentialData::nm_inv_to_bohr_inv = tools::conv::bohr2nm
private

Definition at line 136 of file ewaldcontainer.h.

◆ reciprocal_terms_

std::vector<ReciprocalTerm> votca::xtp::ewaldcontainer::PotentialData::reciprocal_terms_
private

Definition at line 140 of file ewaldcontainer.h.

◆ shape_factors_

Eigen::Vector4d votca::xtp::ewaldcontainer::PotentialData::shape_factors_ = Eigen::VectorXd::Zero(4)
private

Definition at line 141 of file ewaldcontainer.h.

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