X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=953b839bf893a95c2c6469c98fb8be3fa6c43913;hb=20409ee0c545235c9246edde2d3cda5de0ddabde;hp=a4a87e34d38a574e4e1dcb181d27f80eb7fe09e8;hpb=57847266c05bc38218bf162efdb08e8dd40894d7;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index a4a87e3..953b839 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -93,6 +93,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	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 - tersoff_mult_2bp is obsolete.\n");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");
@@ -173,7 +174,10 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	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;
 }
@@ -312,6 +316,14 @@ 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;
@@ -340,6 +352,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	unsigned char brand;
 	double ni,tmp;
 	double S,R,s_r,arg;
+	double energy;
 
 	params=moldyn->pot_params;
 	exchange=&(params->exchange);
@@ -414,17 +427,23 @@ 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;
 
 	/* 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;
@@ -544,7 +563,8 @@ 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 +585,8 @@ 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++;