Public Methods |
| PsiFile11 (const string &name) |
| ~PsiFile11 () |
void | open () |
void | close () |
void | remove () |
int | get_natom (int entry) |
double | get_energy (int entry) |
double | get_coord (int entry, int atom, int xyz) |
double | get_grad (int entry, int atom, int xyz) |