madness::atom_information< NDIM > Struct Template Reference

Needed information about atom to compute asymptotic correction. More...

#include <AC.h>

Collaboration diagram for madness::atom_information< NDIM >:

Public Member Functions
double	get_distance (Vector< double, NDIM > elec, Vector< double, NDIM > nuc) const
template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
int	charge
	Nuclear charge.
Vector< double, NDIM >	coord
	Coordinates of nucleus.
double	R1
	Interval boundaries, in which exchange correlation potential (<R1) and 1/r potential (>R2) are used.
double	R2

Detailed Description

template<unsigned long int NDIM>
struct madness::atom_information< NDIM >

Needed information about atom to compute asymptotic correction.

Member Function Documentation

get_distance()

template<unsigned long int NDIM>

double madness::atom_information< NDIM >::get_distance ( Vector< double, NDIM >  elec, Vector< double, NDIM >  nuc  ) const

inline

Computes the distance between electron and nucleus

Parameters

[in]	elec	position of electron
[in]	nuc	position of nucleus
[out]	distance	distance between electron and nucleus

References madness::distance(), NDIM, and madness::nonlinear_vector_solver().

serialize()

template<unsigned long int NDIM>

template<typename Archive >

void madness::atom_information< NDIM >::serialize ( Archive &  ar )

inline

References madness::atom_information< NDIM >::charge, madness::atom_information< NDIM >::coord, madness::atom_information< NDIM >::R1, and madness::atom_information< NDIM >::R2.

Member Data Documentation

charge

template<unsigned long int NDIM>

int madness::atom_information< NDIM >::charge

Nuclear charge.

Referenced by madness::atom_information< NDIM >::serialize().

coord

template<unsigned long int NDIM>

Vector<double,NDIM> madness::atom_information< NDIM >::coord

Coordinates of nucleus.

Referenced by main(), madness::make_atom_vec(), and madness::atom_information< NDIM >::serialize().

R1

template<unsigned long int NDIM>

double madness::atom_information< NDIM >::R1

Interval boundaries, in which exchange correlation potential (<R1) and 1/r potential (>R2) are used.

Referenced by madness::atom_information< NDIM >::serialize().

R2

template<unsigned long int NDIM>

double madness::atom_information< NDIM >::R2

Referenced by madness::atom_information< NDIM >::serialize().

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

• AC.h