Energy info. More...
#include <scf.h>
Public Attributes | |
double | Ecoul |
Coulombic energy. | |
double | Ekin |
Kinetic energy. | |
double | Enuca |
Nuclear attraction energy. | |
double | Exc |
Exchange(-correlation) energy. | |
double | Eone |
One-electron contribution. | |
double | Eel |
Total electronic energy. | |
double | Enucr |
Nuclear repulsion energy. | |
double | Enl |
Non-local energy. | |
double | Esic |
Self-interaction energy. | |
double | E |
Total energy. | |
Energy info.