X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=6bfcf30e0239ce2d0fa964607ff2ef9098ce403d;hb=e2c5d8b0eb4ce6faeb48830634eef522dbdb52b0;hp=a4a87e34d38a574e4e1dcb181d27f80eb7fe09e8;hpb=57847266c05bc38218bf162efdb08e8dd40894d7;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index a4a87e3..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;
@@ -414,11 +422,15 @@ 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
 
 	/* virial */
-	virial_calc(ai,&force,&(exchange->dist_ij));
+	if(aj<ai)
+		virial_calc(ai,&force,&(exchange->dist_ij));
 
 	/* dzeta prefactor = - 0.5 f_c f_a db */
 	exchange->pre_dzeta=-0.5*f_a*f_c*db;
@@ -544,7 +556,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	virial_calc(ai,&force,&dist_ij);
+	if(aj<ai)
+		virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -565,7 +578,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	virial_calc(ai,&force,&dist_ik);
+	if(aj<ai)
+		virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;