DFT settings. More...
#include <scf.h>
Public Attributes | |
int | x_func |
Used exchange functional. | |
int | c_func |
Used correlation functional. | |
bool | adaptive |
Adaptive grid? | |
double | gridtol |
Integration grid tolerance. | |
int | nrad |
Amount of radial shells (if not adaptive) | |
int | lmax |
Maximum angular quantum number to integrate exactly (if not adaptive) | |
bool | lobatto |
Use Lobatto quadrature? | |
bool | nl |
double | vv10_b |
double | vv10_C |
int | nlnrad |
int | nllmax |
DFT settings.