CoreOrbital Struct Reference

#include <corepotential.h>

Collaboration diagram for CoreOrbital:

Public Member Functions
	CoreOrbital ()
	CoreOrbital (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, double Bc)
double	eval_radial (double rsq) const
double	eval_radial_derivative (double rsq, double xi) const
double	eval_spherical_harmonics (int m, double x, double y, double z, double &dp, int axis) const
double	eval (int m, double rsq, double x, double y, double z) const
double	eval_derivative (int m, int axis, double xi, double rsq, double x, double y, double z) const
template<typename Archive >
void	serialize (Archive &ar)
	CoreOrbital ()
	CoreOrbital (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, double Bc)
double	eval_radial (double rsq) const
double	eval_radial_derivative (double rsq, double xi) const
double	eval_spherical_harmonics (int m, double x, double y, double z, double &dp, int axis) const
double	eval (int m, double rsq, double x, double y, double z) const
double	eval_derivative (int m, int axis, double xi, double rsq, double x, double y, double z) const
template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
double	Bc
int	type
vector< double >	coeff
vector< double >	expnt
double	rsqmax

Constructor & Destructor Documentation

CoreOrbital::CoreOrbital ( )

inline

CoreOrbital::CoreOrbital ( int  type, const std::vector< double > &  coeff, const std::vector< double > &  expnt, double  Bc  )

inline

References mpfr::min().

CoreOrbital::CoreOrbital ( )

inline

CoreOrbital::CoreOrbital ( int  type, const std::vector< double > &  coeff, const std::vector< double > &  expnt, double  Bc  )

inline

References mpfr::min().

Member Function Documentation

double CoreOrbital::eval	(	int	m,
		double	rsq,
		double	x,
		double	y,
		double	z
	)		const

double CoreOrbital::eval	(	int	m,
		double	rsq,
		double	x,
		double	y,
		double	z
	)		const

double CoreOrbital::eval_derivative	(	int	m,
		int	axis,
		double	xi,
		double	rsq,
		double	x,
		double	y,
		double	z
	)		const

double CoreOrbital::eval_derivative	(	int	m,
		int	axis,
		double	xi,
		double	rsq,
		double	x,
		double	y,
		double	z
	)		const

double CoreOrbital::eval_radial

(

double

rsq

)

const

double CoreOrbital::eval_radial

(

double

rsq

)

const

double CoreOrbital::eval_radial_derivative	(	double	rsq,
		double	xi
	)		const

double CoreOrbital::eval_radial_derivative	(	double	rsq,
		double	xi
	)		const

double CoreOrbital::eval_spherical_harmonics	(	int	m,
		double	x,
		double	y,
		double	z,
		double &	dp,
		int	axis
	)		const

double CoreOrbital::eval_spherical_harmonics	(	int	m,
		double	x,
		double	y,
		double	z,
		double &	dp,
		int	axis
	)		const

template<typename Archive >

void CoreOrbital::serialize ( Archive &  ar )

inline

References expnt, and rsqmax.

template<typename Archive >

void CoreOrbital::serialize ( Archive &  ar )

inline

References expnt, and rsqmax.

Member Data Documentation

double CoreOrbital::Bc

vector< double > CoreOrbital::coeff

vector< double > CoreOrbital::expnt

Referenced by serialize().

double CoreOrbital::rsqmax

Referenced by serialize().

int CoreOrbital::type

---

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

• DFcode/corepotential.h