double d_ij,r0;
unsigned char brand;
double S,R,s_r,arg;
+ double energy;
params=moldyn->pot_params;
exchange=&(params->exchange);
exchange->pre_dzeta=-0.5*f_a*f_c*db;
/* energy contribution */
- moldyn->energy+=0.5*f_c*(f_r+b*f_a);
+ energy=0.5*f_c*(f_r+b*f_a);
+ moldyn->energy+=energy;
+ ai->e+=energy;
/* reset k counter for second k loop */
exchange->kcount=0;