int brand;
double s_r;
double arg;
+ double energy;
printf("WARNING! - tersoff_mult_2bp is obsolete.\n");
printf("WARNING! - repulsive part handled in 3bp/j2 routine.\n");
virial_calc(ai,&force,&dist_ij);
/* energy 2bp contribution */
- moldyn->energy+=f_r*f_c;
+ energy=f_r*f_c;
+ moldyn->energy+=energy;
+ ai->e+=0.5*energy;
+ aj->e+=0.5*energy;
return 0;
}
unsigned char brand;
double ni,tmp;
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*(b*f_a+f_r);
+ energy=0.5*f_c*(b*f_a+f_r);
+ moldyn->energy+=energy;
+ ai->e+=energy;
/* reset k counter for second k loop */
exchange->kcount=0;