MADNESS: madness::CoreOrbital Struct Reference

MADNESS version 0.9

#include <corepotential.h>

Collaboration diagram for madness::CoreOrbital:

Collaboration graph

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)

Public Attributes
double	Bc

int	type

vector< double >	coeff

vector< double >	expnt

double	rsqmax

Constructor & Destructor Documentation

madness::CoreOrbital::CoreOrbital ( )

inline

madness::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

References eval_radial(), eval_spherical_harmonics(), mpfr::fabs(), R, and type.

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

References eval_radial(), eval_radial_derivative(), eval_spherical_harmonics(), mpfr::fabs(), R, and type.

double CoreOrbital::eval_radial ( double rsq ) const

References coeff, mpfr::exp(), expnt, k, and madness::constants::pi.

Referenced by eval(), and eval_derivative().

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

References coeff, mpfr::exp(), expnt, k, and madness::constants::pi.

Referenced by eval_derivative().

double CoreOrbital::eval_spherical_harmonics	(	int	m,
		double	x,
		double	y,
		double	z,
		double &	dp,
		int	axis = `0`
	)		const

braces need by some compilers to limit scope of fac

References type.

Referenced by eval(), and eval_derivative().

template<typename Archive >

void madness::CoreOrbital::serialize ( Archive & ar )

inline

References expnt, and rsqmax.

Member Data Documentation

double madness::CoreOrbital::Bc

vector<double> madness::CoreOrbital::coeff

Referenced by eval_radial(), and eval_radial_derivative().

vector<double> madness::CoreOrbital::expnt

Referenced by eval_radial(), eval_radial_derivative(), and serialize().

double madness::CoreOrbital::rsqmax

Referenced by serialize().

int madness::CoreOrbital::type

Referenced by eval(), eval_derivative(), and eval_spherical_harmonics().

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