X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.c;h=5039ff7dd76a6ceb11108172fa61408f6abb5242;hb=1965279af348fbb9b69459d01516bbcd52b6f240;hp=b83bfd60bd871be79ddf3a06cd48966e67cd0ccc;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index b83bfd6..5039ff7 100644
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -24,6 +24,12 @@ int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 
 	t_tersoff_mult_params *p;
 
+	// set cutoff before parameters (actually only necessary for some pots)
+	if(moldyn->cutoff==0.0) {
+		printf("[tersoff] WARNING: no cutoff!\n");
+		return -1;
+	}
+
 	/* alloc mem for potential parameters */
 	 moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
 	 if(moldyn->pot_params==NULL) {
@@ -218,7 +224,8 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 	/* add forces */
 	v3_add(&(ai->f),&(ai->f),&force);
-	v3_sub(&(aj->f),&(aj->f),&force); // reason: dri rij = - drj rij
+	v3_scale(&force,&force,-1.0); // reason: dri rij = - drj rij
+	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
 	if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
@@ -232,7 +239,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 #endif
 
 	/* virial */
-	virial_calc(ai,&force,&dist_ij);
+	virial_calc(aj,&force,&dist_ij);
 
 	/* energy 2bp contribution */
 	energy=f_r*f_c;
@@ -478,7 +485,8 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*df_a));
 	v3_scale(&force,&(exchange->dist_ij),scale);
 	v3_add(&(ai->f),&(ai->f),&force);
-	v3_sub(&(aj->f),&(aj->f),&force); // dri rij = - drj rij
+	v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+	v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
 	if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
@@ -495,8 +503,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 #endif
 
 	/* virial */
-	if(aj<ai)
-		virial_calc(ai,&force,&(exchange->dist_ij));
+	virial_calc(aj,&force,&(exchange->dist_ij));
 
 	/* dzeta prefactor = - 0.5 f_c f_a db */
 	exchange->pre_dzeta=-0.5*f_a*f_c*db;
@@ -605,9 +612,6 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 	}
 #endif
 
-	/* virial */
-	//virial_calc(ai,&force,&dist_ij);
-
 	/* derivative wrt j */
 	v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
 
@@ -623,9 +627,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ij);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -645,9 +648,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
 	/* virial */
-	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ik);
+	v3_scale(&force,&force,-1.0);
+	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;	
@@ -655,3 +657,30 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 	return 0;
 
 }
+
+int tersoff_mult_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
+
+	t_tersoff_mult_params *params;
+	t_3dvec dist;
+	double d;
+	u8 brand;
+
+	v3_sub(&dist,&(aj->r),&(ai->r));
+	if(bc) check_per_bound(moldyn,&dist);
+	d=v3_absolute_square(&dist);
+
+	params=moldyn->pot_params;
+	brand=ai->brand;
+
+	if(brand==aj->brand) {
+		if(d<=params->S2[brand])
+			return TRUE;
+	}
+	else {
+		if(d<=params->S2mixed)
+			return TRUE;
+	}
+
+	return FALSE;
+}
+