X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=01364ea75aa587f37d829bd335566679dad0491d;hb=e25ff194682ff5fac86c60701343103e74973bed;hp=972075de6ec6d9fe7e07a1317304b82fc05034bf;hpb=e333d9448b383cd3977f3919b6a1283a1e5e40e8;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 972075d..01364ea 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -95,6 +95,9 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	double s_r;
 	double arg;
 
+	/* use newtons third law */
+	//if(ai<aj) return 0;
+
 	params=moldyn->pot_params;
 	brand=aj->brand;
 	exchange=&(params->exchange);
@@ -119,27 +122,11 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	 *
 	 */
 
-	/* constants */
-	if(brand==ai->brand) {
-		S=params->S[brand];
+	/* determine cutoff square */
+	if(brand==ai->brand)
 		S2=params->S2[brand];
-		R=params->R[brand];
-		A=params->A[brand];
-		B=params->B[brand];
-		lambda=params->lambda[brand];
-		mu=params->mu[brand];
-		exchange->chi=1.0;
-	}
-	else {
-		S=params->Smixed;
+	else
 		S2=params->S2mixed;
-		R=params->Rmixed;
-		A=params->Amixed;
-		B=params->Bmixed;
-		lambda=params->lambda_m;
-		mu=params->mu_m;
-		params->exchange.chi=params->chi;
-	}
 
 	/* dist_ij, d_ij */
 	v3_sub(&dist_ij,&(aj->r),&(ai->r));
@@ -166,12 +153,26 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	exchange->d_j=&(params->d[brand]);
 	exchange->h_j=&(params->h[brand]);
 	if(brand==ai->brand) {
+		S=params->S[brand];
+		R=params->R[brand];
+		A=params->A[brand];
+		B=params->B[brand];
+		lambda=params->lambda[brand];
+		mu=params->mu[brand];
+		exchange->chi=1.0;
 		exchange->betajnj=exchange->betaini;
 		exchange->cj2=exchange->ci2;
 		exchange->dj2=exchange->di2;
 		exchange->cj2dj2=exchange->ci2di2;
 	}
 	else {
+		S=params->Smixed;
+		R=params->Rmixed;
+		A=params->Amixed;
+		B=params->Bmixed;
+		lambda=params->lambda_m;
+		mu=params->mu_m;
+		params->exchange.chi=params->chi;
 		exchange->betajnj=pow(*(exchange->beta_j),*(exchange->n_j));
 		exchange->cj2=params->c[brand]*params->c[brand];
 		exchange->dj2=params->d[brand]*params->d[brand];