dftefe::utils::SmearChargeDensityFunction Class Reference

#include <SmearChargeDensityFunction.h>

Inheritance diagram for dftefe::utils::SmearChargeDensityFunction:

Collaboration diagram for dftefe::utils::SmearChargeDensityFunction:

Public Member Functions
	SmearChargeDensityFunction (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< double > &smearedChargeRadius)
	SmearChargeDensityFunction (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const double &smearedChargeRadius)
	SmearChargeDensityFunction (const utils::Point &atomCoordinates, const double atomCharges, const double smearedChargeRadius)
double	operator() (const utils::Point &point) const override
std::vector< double >	operator() (const std::vector< utils::Point > &points) const override
Public Member Functions inherited from dftefe::utils::ScalarSpatialFunction< Q >
virtual	~ScalarSpatialFunction ()=default
virtual Q	operator() (const utils::Point &point) const =0
virtual std::vector< Q >	operator() (const std::vector< utils::Point > &points) const =0
template<MemorySpace memorySpace>
void	eval (const size_type numPoints, const double *t, Q *q) const

Protected Member Functions
void	evalHost (size_type numPoints, const double *t, double *q) const override
Protected Member Functions inherited from dftefe::utils::ScalarSpatialFunction< Q >
virtual void	evalHost (size_type numPoints, const double *t, Q *q) const

Private Attributes
std::vector< utils::Point >	d_atomCoordinates
std::vector< double >	d_rc
std::vector< double >	d_z
size_type	d_numAtoms
size_type	d_dim

Constructor & Destructor Documentation

SmearChargeDensityFunction() [1/3]

dftefe::utils::SmearChargeDensityFunction::SmearChargeDensityFunction	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		const std::vector< double > &	smearedChargeRadius
	)

SmearChargeDensityFunction() [2/3]

dftefe::utils::SmearChargeDensityFunction::SmearChargeDensityFunction	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		const double &	smearedChargeRadius
	)

SmearChargeDensityFunction() [3/3]

dftefe::utils::SmearChargeDensityFunction::SmearChargeDensityFunction	(	const utils::Point &	atomCoordinates,
		const double	atomCharges,
		const double	smearedChargeRadius
	)

Member Function Documentation

evalHost()

void dftefe::utils::SmearChargeDensityFunction::evalHost ( size_type  numPoints, const double *  t, double *  q  ) const

overrideprotected

operator()() [1/2]

std::vector< double > dftefe::utils::SmearChargeDensityFunction::operator() ( const std::vector< utils::Point > &  points ) const

overridevirtual

Implements dftefe::utils::ScalarSpatialFunction< Q >.

operator()() [2/2]

double dftefe::utils::SmearChargeDensityFunction::operator() ( const utils::Point &  point ) const

overridevirtual

Implements dftefe::utils::ScalarSpatialFunction< Q >.

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Member Data Documentation

d_atomCoordinates

std::vector<utils::Point> dftefe::utils::SmearChargeDensityFunction::d_atomCoordinates

private

d_dim

size_type dftefe::utils::SmearChargeDensityFunction::d_dim

private

d_numAtoms

size_type dftefe::utils::SmearChargeDensityFunction::d_numAtoms

private

d_rc

std::vector<double> dftefe::utils::SmearChargeDensityFunction::d_rc

private

d_z

std::vector<double> dftefe::utils::SmearChargeDensityFunction::d_z

private

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

• src/utils/SmearChargeDensityFunction.h
• src/utils/SmearChargeDensityFunction.cpp