MADNESS  0.10.1
Public Member Functions | Public Attributes | List of all members
madness::atom_information< NDIM > Struct Template Reference

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

#include <AC.h>

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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. More...
 
Vector< double, NDIMcoord
 Coordinates of nucleus. More...
 
double R1
 Interval boundaries, in which exchange correlation potential (<R1) and 1/r potential (>R2) are used. More...
 
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]elecposition of electron
[in]nucposition of nucleus
[out]distancedistance between electron and nucleus

References madness::distance(), and NDIM.

◆ serialize()

template<unsigned long int NDIM>
template<typename Archive >
void madness::atom_information< NDIM >::serialize ( Archive &  ar)
inline

Member Data Documentation

◆ charge

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

◆ coord

template<unsigned long int NDIM>
Vector<double,NDIM> madness::atom_information< NDIM >::coord

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

◆ R2

template<unsigned long int NDIM>
double madness::atom_information< NDIM >::R2

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