t_albe_mult_params *p;
+ // set cutoff before parameters (actually only necessary for some pots)
+ if(moldyn->cutoff==0.0) {
+ printf("[albe] WARNING: no cutoff!\n");
+ return -1;
+ }
+
/* alloc mem for potential parameters */
moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
if(moldyn->pot_params==NULL) {
p->S2[0]=p->S[0]*p->S[0];
p->S2[1]=p->S[1]*p->S[1];
p->S2mixed=p->Smixed*p->Smixed;
+ p->c2[0]=p->c[0]*p->c[0];
+ p->c2[1]=p->c[1]*p->c[1];
+ p->c2_mixed=p->c_mixed*p->c_mixed;
+ p->d2[0]=p->d[0]*p->d[0];
+ p->d2[1]=p->d[1]*p->d[1];
+ p->d2_mixed=p->d_mixed*p->d_mixed;
+ p->c2d2[0]=p->c2[0]/p->d2[0];
+ p->c2d2[1]=p->c2[1]/p->d2[1];
+ p->c2d2_m=p->c2_mixed/p->d2_mixed;
printf("[albe] mult parameter info:\n");
printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
v3_add(&(aj->f),&(aj->f),&force);
/* virial */
- virial_calc(aj,&force,&(exchange->dist_ij));
+ virial_calc(ai,&force,&(exchange->dist_ij));
#ifdef DEBUG
if(moldyn->time>DSTART&&moldyn->time<DEND) {
}
#endif
+ /* virial */
+ virial_calc(ai,&force,&dist_ij);
+
/* force contribution to atom i */
v3_scale(&force,&force,-1.0);
v3_add(&(ai->f),&(ai->f),&force);
- /* virial */
- virial_calc(ai,&force,&dist_ij);
-
/* derivative wrt k */
v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
v3_scale(&tmp,&dcosdrk,fcdg);
}
#endif
+ /* virial */
+ virial_calc(ai,&force,&dist_ik);
+
/* force contribution to atom i */
v3_scale(&force,&force,-1.0);
v3_add(&(ai->f),&(ai->f),&force);
- /* virial */
- virial_calc(ai,&force,&dist_ik);
-
/* increase k counter */
exchange->kcount++;