X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Ftersoff.c;h=6bfcf30e0239ce2d0fa964607ff2ef9098ce403d;hp=da92ea5982a86790b8382ecea7220d6bf6deeeb8;hb=92ef07d77a4c879527180224acea73a3f6564497;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index da92ea5..6bfcf30 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -312,6 +312,14 @@ int tersoff_mult_3bp_k1(t_moldyn *moldyn,
 		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;
@@ -414,6 +422,9 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 			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