MADNESS 0.10.1
|
Needed information about atom to compute asymptotic correction. More...
#include <AC.h>
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 |
Needed information about atom to compute asymptotic correction.
|
inline |
Computes the distance between electron and nucleus
[in] | elec | position of electron |
[in] | nuc | position of nucleus |
[out] | distance | distance between electron and nucleus |
References madness::distance(), and NDIM.
|
inline |
int madness::atom_information< NDIM >::charge |
Nuclear charge.
Referenced by main(), madness::make_atom_vec(), and madness::atom_information< NDIM >::serialize().
Vector<double,NDIM> madness::atom_information< NDIM >::coord |
Coordinates of nucleus.
Referenced by main(), madness::make_atom_vec(), and madness::atom_information< NDIM >::serialize().
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().
double madness::atom_information< NDIM >::R2 |
Referenced by main(), madness::make_atom_vec(), and madness::atom_information< NDIM >::serialize().