madness::CoreOrbital Struct Reference

#include <corepotential.h>

Collaboration diagram for madness::CoreOrbital:

Public Member Functions
	CoreOrbital ()
	CoreOrbital (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, double Bc)
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
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
template<typename Archive >
void	serialize (Archive &ar)

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

Constructor & Destructor Documentation

CoreOrbital() [1/2]

madness::CoreOrbital::CoreOrbital ( )

inline

CoreOrbital() [2/2]

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

inline

References expnt, madness::nonlinear_vector_solver(), and rsqmax.

Member Function Documentation

eval()

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

References e(), eval_radial(), eval_spherical_harmonics(), m, madness::nonlinear_vector_solver(), p(), R, and type.

eval_derivative()

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

References axis, e(), eval_radial(), eval_radial_derivative(), eval_spherical_harmonics(), m, madness::nonlinear_vector_solver(), p(), R, type, and xi.

eval_radial()

double madness::CoreOrbital::eval_radial

(

double

rsq

)

const

References coeff, expnt, k, madness::nonlinear_vector_solver(), madness::constants::pi, and pow().

Referenced by eval(), and eval_derivative().

eval_radial_derivative()

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

References coeff, expnt, k, madness::nonlinear_vector_solver(), madness::constants::pi, pow(), and xi.

Referenced by eval_derivative().

eval_spherical_harmonics()

double madness::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 axis, m, p(), and type.

Referenced by eval(), and eval_derivative().

serialize()

template<typename Archive >

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

inline

References Bc, coeff, expnt, rsqmax, and type.

Member Data Documentation

Bc

double madness::CoreOrbital::Bc

Referenced by serialize().

coeff

vector<double> madness::CoreOrbital::coeff

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

expnt

vector<double> madness::CoreOrbital::expnt

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

rsqmax

double madness::CoreOrbital::rsqmax

Referenced by CoreOrbital(), and serialize().

type

int madness::CoreOrbital::type

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

---

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

• corepotential.h
• corepotential.cc