dftefe::atoms Namespace Reference

Namespaces
namespace	AtomSphericalDataXMLLocal
namespace	AtomSphericalElectronicDataXMLLocal
namespace	BoostAutoDiffInternal
namespace	SphericalDataInternal

Classes
class	AtomSevereFunction
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	SphericalDataDefaults
class	SphericalDataNumerical

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
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)
double	smoothCutoffValue (const double x, const double r, const double d)
double	smoothCutoffDerivative (const double x, const double r, const double d, const double tolerance)
void	convertCartesianToSpherical (const std::vector< double > &x, double &r, double &theta, double &phi, double polarAngleTolerance)
double	Dm (const int m)
double	Blm (const int l, const int m)
double	Clm (const int l, const int m)
double	Qm (const int m, const double phi)
double	dQmDPhi (const int m, const double phi)
double	Rlm (const int l, const int m)
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)

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()

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

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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
	)

double
Plm(const int l, const int m, const double x)
{
  if (std::abs(m) > l)
    return 0.0;
  else

NOTE: Multiplies by {-1}^m to remove the implicit Condon-Shortley factor in the associated legendre polynomial implementation of boost This is done to be consistent with the QChem's implementation return pow(-1.0, m) * boost::math::legendre_p(l, m, x); }

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dQmDPhi()

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

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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()

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

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Rlm()

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

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smoothCutoffDerivative()

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

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smoothCutoffValue()

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

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Y()

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

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YDer()

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

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