40class TBGrad :
public Thread {
43 double exchange_fraction;
46 TBGrad(T&t,
double ex = 1.0) : contribution(t), exchange_fraction(ex) {}
49 inline void set_scale(
double& coulombscale,
double& exchangescale,
50 int i,
int j,
int k,
int l)
const
60 coulombscale = 0.5*scale;
61 exchangescale = -0.25*scale * exchange_fraction;