exchange->zeta_ij+=f_c_ik*g;
}
+#ifdef DEBUG
+ if((ai==&(moldyn->atom[0]))|
+ (aj==&(moldyn->atom[864]))|
+ (ak==&(moldyn->atom[1003]))) {
+ printf(" -> %f %f %f\n",exchange->ci2di2,frac,h_cos);
+ }
+#endif
+
/* store even more data for second k loop */
exchange->g[kcount]=g;
exchange->dg[kcount]=dg;
printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
if(aj==&(moldyn->atom[0]))
printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+ printf("energy: %f = %f %f %f %f\n",0.5*f_c*(b*f_a+f_r),
+ f_c,b,f_a,f_r);
+ printf(" %f %f %f\n",exchange->zeta_ij,.0,.0);
}
#endif