dftefe::atoms Namespace Reference

Namespaces
namespace	AtomSphericalDataEnrichmentXMLLocal
namespace	AtomSphericalDataPSPXMLLocal
namespace	AtomSphericalElectronicDataXMLLocal
namespace	BoostAutoDiffInternal
namespace	SphericalDataAnalyticalInternal
namespace	SphericalDataMixedInternal
namespace	SphericalDataNumericalInternal
namespace	SphericalHarmonicFunctionsInternal

Classes
class	AtomSevereFunction
class	AtomSphDataPSPDefaults
class	AtomSuperpositionFunction
class	AtomTCIASpline
class	OverlappingAtomIds
	Class to get the Ids of the Atoms overlapping a particular Processor for a particular field. Each Processor stores info of all the atoms. More...
class	SphericalData
class	SphericalDataAnalytical
class	SphericalDataDefaults
class	SphericalDataMixed
class	SphericalDataNumerical
class	SphericalHarmonicFunctions
struct	TCIADataParams

Enumerations
enum class	AtomSphericalDataType { ENRICHMENT , PSEUDOPOTENTIAL }
enum class	AtomSuperpositionFuncType { Identity , Grad , IdentitySq , GradDotGradSq }

Functions
double	getValueBoostAutoDiff (const utils::Point &point, const utils::Point &origin, const std::vector< double > &coeffVec, const double smoothness, const double cutoff, const int l, const int m, const double polarAngleTolerance)
std::vector< double >	getGradientValueBoostAutoDiff (const utils::Point &point, const utils::Point &origin, const std::vector< double > &coeffVec, const double smoothness, const double cutoff, const int l, const int m, const double polarAngleTolerance)
std::vector< double >	getHessianValueBoostAutoDiff (const utils::Point &point, const utils::Point &origin, const std::vector< double > &coeffVec, const double smoothness, const double cutoff, const int l, const int m, const double polarAngleTolerance)
template<unsigned int dim>
std::vector< size_type >	getOverlappingAtomIdsWithinBox () const
template<>
void	smoothCutoffValue< utils::MemorySpace::HOST > (size_type numPoints, const double *x, const double r, const double d, double *out, utils::deviceStream_t streamId)
template<>
void	smoothCutoffDerivative< utils::MemorySpace::HOST > (size_type numPoints, const double *x, const double r, const double d, const double tolerance, double *out, utils::deviceStream_t streamId)
DFTEFE_HOST_DEVICE_FUNC double	smoothCutoffValue (const double x, const double r, const double d)
DFTEFE_HOST_DEVICE_FUNC double	smoothCutoffDerivative (const double x, const double r, const double d, const double tolerance)
template<dftefe::utils::MemorySpace memorySpace>
void	smoothCutoffValue (size_type numPoints, const double *x, const double r, const double d, double *out, utils::deviceStream_t streamId=utils::defaultStream)
template<dftefe::utils::MemorySpace memorySpace>
void	smoothCutoffDerivative (size_type numPoints, const double *x, const double r, const double d, const double tolerance, double *out, utils::deviceStream_t streamId=utils::defaultStream)
template<>
SphericalDataNumerical::Func< utils::MemorySpace::HOST >	SphericalDataNumerical::getFunc< utils::MemorySpace::HOST > () const
void	convertCartesianToSpherical (const utils::Point &x, double &r, double &theta, double &phi, double polarAngleTolerance)
template<>
void	convertCartesianToSpherical< utils::MemorySpace::HOST > (size_type numPoints, const double *points, double *r, double *theta, double *phi, double polarAngleTolerance, utils::deviceStream_t streamId)
template<>
void	Qm< utils::MemorySpace::HOST > (size_type numPoints, const int m, const double *phi, double *out, utils::deviceStream_t streamId)
template<>
void	dQmDPhi< utils::MemorySpace::HOST > (size_type numPoints, const int m, const double *phi, double *out, utils::deviceStream_t streamId)
double	Dm (const int m)
double	Blm (const int l, const int m)
double	Clm (const int l, const int m)
template<>
void	SphericalHarmonicFunctions::Plm< utils::MemorySpace::HOST > (size_type numPoints, const int l, const int m, const double *theta, double *out, utils::deviceStream_t streamId) const
template<>
void	SphericalHarmonicFunctions::dPlmDTheta< utils::MemorySpace::HOST > (size_type numPoints, const int l, const int m, const double *theta, double *out, utils::deviceStream_t streamId) const
template<>
void	SphericalHarmonicFunctions::d2PlmDTheta2< utils::MemorySpace::HOST > (size_type numPoints, const int l, const int m, const double *theta, double *out, utils::deviceStream_t streamId) const
DFTEFE_HOST_DEVICE_FUNC void	convertCartesianToSpherical (const double *x, double &r, double &theta, double &phi, double polarAngleTolerance)
template<dftefe::utils::MemorySpace memorySpace>
void	convertCartesianToSpherical (size_type numPoints, const double *x, double *r, double *theta, double *phi, double polarAngleTolerance, utils::deviceStream_t streamId=utils::defaultStream)
DFTEFE_HOST_DEVICE_FUNC double	Qm (const int m, const double phi)
template<dftefe::utils::MemorySpace memorySpace>
void	Qm (size_type numPoints, const int m, const double *phi, double *out, utils::deviceStream_t streamId=utils::defaultStream)
DFTEFE_HOST_DEVICE_FUNC double	dQmDPhi (const int m, const double phi)
template<dftefe::utils::MemorySpace memorySpace>
void	dQmDPhi (size_type numPoints, const int m, const double *phi, double *out, utils::deviceStream_t streamId=utils::defaultStream)
double	f1 (const double x)
double	f1Der (const double x)
double	f2 (const double x)
double	f2Der (const double x, const double tolerance)
double	Y (const double x, const double r, const double d)
double	YDer (const double x, const double r, const double d)
void	convertCartesianToSpherical (const std::vector< double > &x, double &r, double &theta, double &phi, double polarAngleTolerance)
double	Plm (const int l, const int m, const double x)
double	dPlmDTheta (const int l, const int m, const double theta)
double	d2PlmDTheta2 (const int l, const int m, const double theta)

Enumeration Type Documentation

AtomSphericalDataType

enum class dftefe::atoms::AtomSphericalDataType

strong

Enumerator
ENRICHMENT
PSEUDOPOTENTIAL

AtomSuperpositionFuncType

enum class dftefe::atoms::AtomSuperpositionFuncType

strong

Enumerator
Identity
Grad
IdentitySq
GradDotGradSq

Function Documentation

Blm()

double dftefe::atoms::Blm	(	const int	l,
		const int	m
	)

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Clm()

double dftefe::atoms::Clm	(	const int	l,
		const int	m
	)

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convertCartesianToSpherical() [1/4]

DFTEFE_HOST_DEVICE_FUNC void dftefe::atoms::convertCartesianToSpherical	(	const double *	x,
		double &	r,
		double &	theta,
		double &	phi,
		double	polarAngleTolerance
	)

convertCartesianToSpherical() [2/4]

void dftefe::atoms::convertCartesianToSpherical	(	const std::vector< double > &	x,
		double &	r,
		double &	theta,
		double &	phi,
		double	polarAngleTolerance
	)

convertCartesianToSpherical() [3/4]

void dftefe::atoms::convertCartesianToSpherical	(	const utils::Point &	x,
		double &	r,
		double &	theta,
		double &	phi,
		double	polarAngleTolerance
	)

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convertCartesianToSpherical() [4/4]

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::atoms::convertCartesianToSpherical	(	size_type	numPoints,
		const double *	x,
		double *	r,
		double *	theta,
		double *	phi,
		double	polarAngleTolerance,
		utils::deviceStream_t	streamId = utils::defaultStream
	)

convertCartesianToSpherical< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::convertCartesianToSpherical< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const double *	points,
		double *	r,
		double *	theta,
		double *	phi,
		double	polarAngleTolerance,
		utils::deviceStream_t	streamId
	)

d2PlmDTheta2()

double dftefe::atoms::d2PlmDTheta2	(	const int	l,
		const int	m,
		const double	theta
	)

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Dm()

double dftefe::atoms::Dm

(

const int

m

)

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dPlmDTheta()

double dftefe::atoms::dPlmDTheta	(	const int	l,
		const int	m,
		const double	theta
	)

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dQmDPhi() [1/2]

double dftefe::atoms::dQmDPhi	(	const int	m,
		const double	phi
	)

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dQmDPhi() [2/2]

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::atoms::dQmDPhi	(	size_type	numPoints,
		const int	m,
		const double *	phi,
		double *	out,
		utils::deviceStream_t	streamId = utils::defaultStream
	)

dQmDPhi< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::dQmDPhi< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const int	m,
		const double *	phi,
		double *	out,
		utils::deviceStream_t	streamId
	)

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f1()

double dftefe::atoms::f1

(

const double

x

)

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f1Der()

double dftefe::atoms::f1Der

(

const double

x

)

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f2()

double dftefe::atoms::f2

(

const double

x

)

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f2Der()

double dftefe::atoms::f2Der	(	const double	x,
		const double	tolerance
	)

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getGradientValueBoostAutoDiff()

std::vector< double > dftefe::atoms::getGradientValueBoostAutoDiff	(	const utils::Point &	point,
		const utils::Point &	origin,
		const std::vector< double > &	coeffVec,
		const double	smoothness,
		const double	cutoff,
		const int	l,
		const int	m,
		const double	polarAngleTolerance
	)

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getHessianValueBoostAutoDiff()

std::vector< double > dftefe::atoms::getHessianValueBoostAutoDiff	(	const utils::Point &	point,
		const utils::Point &	origin,
		const std::vector< double > &	coeffVec,
		const double	smoothness,
		const double	cutoff,
		const int	l,
		const int	m,
		const double	polarAngleTolerance
	)

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getOverlappingAtomIdsWithinBox()

template<unsigned int dim>

std::vector< size_type > dftefe::atoms::getOverlappingAtomIdsWithinBox

(

)

const

getValueBoostAutoDiff()

double dftefe::atoms::getValueBoostAutoDiff	(	const utils::Point &	point,
		const utils::Point &	origin,
		const std::vector< double > &	coeffVec,
		const double	smoothness,
		const double	cutoff,
		const int	l,
		const int	m,
		const double	polarAngleTolerance
	)

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Plm()

double dftefe::atoms::Plm	(	const int	l,
		const int	m,
		const double	x
	)

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Qm() [1/2]

double dftefe::atoms::Qm	(	const int	m,
		const double	phi
	)

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Qm() [2/2]

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::atoms::Qm	(	size_type	numPoints,
		const int	m,
		const double *	phi,
		double *	out,
		utils::deviceStream_t	streamId = utils::defaultStream
	)

Qm< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::Qm< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const int	m,
		const double *	phi,
		double *	out,
		utils::deviceStream_t	streamId
	)

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smoothCutoffDerivative() [1/2]

double dftefe::atoms::smoothCutoffDerivative	(	const double	x,
		const double	r,
		const double	d,
		const double	tolerance
	)

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smoothCutoffDerivative() [2/2]

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::atoms::smoothCutoffDerivative	(	size_type	numPoints,
		const double *	x,
		const double	r,
		const double	d,
		const double	tolerance,
		double *	out,
		utils::deviceStream_t	streamId = utils::defaultStream
	)

smoothCutoffDerivative< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::smoothCutoffDerivative< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const double *	x,
		const double	r,
		const double	d,
		const double	tolerance,
		double *	out,
		utils::deviceStream_t	streamId
	)

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smoothCutoffValue() [1/2]

double dftefe::atoms::smoothCutoffValue	(	const double	x,
		const double	r,
		const double	d
	)

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smoothCutoffValue() [2/2]

template<dftefe::utils::MemorySpace memorySpace>

void dftefe::atoms::smoothCutoffValue	(	size_type	numPoints,
		const double *	x,
		const double	r,
		const double	d,
		double *	out,
		utils::deviceStream_t	streamId = utils::defaultStream
	)

smoothCutoffValue< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::smoothCutoffValue< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const double *	x,
		const double	r,
		const double	d,
		double *	out,
		utils::deviceStream_t	streamId
	)

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SphericalDataNumerical::getFunc< utils::MemorySpace::HOST >()

template<>

SphericalDataNumerical::Func< utils::MemorySpace::HOST > dftefe::atoms::SphericalDataNumerical::getFunc< utils::MemorySpace::HOST >

(

)

const

SphericalHarmonicFunctions::d2PlmDTheta2< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::SphericalHarmonicFunctions::d2PlmDTheta2< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const int	l,
		const int	m,
		const double *	theta,
		double *	out,
		utils::deviceStream_t	streamId
	)		const

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SphericalHarmonicFunctions::dPlmDTheta< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::SphericalHarmonicFunctions::dPlmDTheta< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const int	l,
		const int	m,
		const double *	theta,
		double *	out,
		utils::deviceStream_t	streamId
	)		const

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SphericalHarmonicFunctions::Plm< utils::MemorySpace::HOST >()

template<>

void dftefe::atoms::SphericalHarmonicFunctions::Plm< utils::MemorySpace::HOST >	(	size_type	numPoints,
		const int	l,
		const int	m,
		const double *	theta,
		double *	out,
		utils::deviceStream_t	streamId
	)		const

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Y()

double dftefe::atoms::Y	(	const double	x,
		const double	r,
		const double	d
	)

YDer()

double dftefe::atoms::YDer	(	const double	x,
		const double	r,
		const double	d
	)