X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=d157bae1f744935d33736cf835aefc07294aa51a;hb=a32468230b319b32819f1b20fd28aa9659574d45;hp=fea7ba818fdeb9562e895166ef181c078a740929;hpb=b5b47daaa3718c4dec2056fe5147668023575b8e;p=physik%2Fposic.git

diff --git a/potentials/albe.c b/potentials/albe.c
index fea7ba8..d157bae 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -81,8 +81,6 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		moldyn->run3bp=0;
 		return 0;
 	}
-//if(ai==&(moldyn->atom[5832]))
-//	printf(" %d: %d (%f)\n",ai->tag,aj->tag,moldyn->time);
 
 	/* d_ij */
 	d_ij=sqrt(d_ij2);
@@ -277,36 +275,39 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 		db=-0.5*b/(1.0+exchange->zeta_ij);
 	}
 
-	/* force contribution */
-	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a));
+	/* force contribution for atom i */
+	scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); // - in albe formalism
 	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
+
+	/* force contribution for atom j */
+	v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+	v3_add(&(aj->f),&(aj->f),&force);
+
+	/* virial */
+	virial_calc(aj,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if((ai==&(moldyn->atom[5832]))|(aj==&(moldyn->atom[5832]))) {
+	if((ai==&(moldyn->atom[DATOM]))|(aj==&(moldyn->atom[DATOM]))) {
 		printf("force 3bp (j2): [%d %d sum]\n",ai->tag,aj->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
 		if(ai==&(moldyn->atom[0]))
-			printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+			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),
+			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);
+		printf("          %f %f %f\n",exchange->zeta_ij,.0,.0);
 	}
 }
 #endif
 
-	/* virial */
-	virial_calc(ai,&force,&(exchange->dist_ij));
-
 	/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
 	exchange->pre_dzeta=0.5*f_a*f_c*db;
 
 	/* energy contribution */
-	energy=0.5*f_c*(f_r-b*f_a);
+	energy=0.5*f_c*(f_r-b*f_a); // - in albe formalism
 	moldyn->energy+=energy;
 	ai->e+=energy;
 
@@ -331,7 +332,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	double pre_dzeta;
 	double f_c_ik,df_c_ik;
 	double dijdik_inv,fcdg,dfcg;
-	t_3dvec dcosdri,dcosdrj,dcosdrk;
+	t_3dvec dcosdrj,dcosdrk;
 	t_3dvec force,tmp;
 
 	params=moldyn->pot_params;
@@ -377,7 +378,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	dg=exchange->dg[kcount];
 	cos_theta=exchange->cos_theta[kcount];
 
-	/* cos_theta derivatives wrt i,j,k */
+	/* cos_theta derivatives wrt j,k */
 	dijdik_inv=1.0/(d_ij*d_ik);
 	v3_scale(&dcosdrj,&dist_ik,dijdik_inv);		// j
 	v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
@@ -385,35 +386,11 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 	v3_scale(&dcosdrk,&dist_ij,dijdik_inv);		// k
 	v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
 	v3_add(&dcosdrk,&dcosdrk,&tmp);
-	v3_add(&dcosdri,&dcosdrj,&dcosdrk);		// i
-	v3_scale(&dcosdri,&dcosdri,-1.0);
 
 	/* f_c_ik * dg, df_c_ik * g */
 	fcdg=f_c_ik*dg;
 	dfcg=df_c_ik*g;
 
-	/* derivative wrt i */
-	v3_scale(&force,&dist_ik,dfcg);
-	v3_scale(&tmp,&dcosdri,fcdg);
-	v3_add(&force,&force,&tmp);
-	v3_scale(&force,&force,pre_dzeta);
-
-	/* force contribution */
-	v3_add(&(ai->f),&(ai->f),&force);
-	
-#ifdef DEBUG
-if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if(ai==&(moldyn->atom[5832])) {
-		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
-		printf("total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
-	}
-}
-#endif
-
-	/* virial */
-	//virial_calc(ai,&force,&dist_ij);
-
 	/* derivative wrt j */
 	v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
 
@@ -422,16 +399,21 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if(aj==&(moldyn->atom[5832])) {
+	if(aj==&(moldyn->atom[DATOM])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
-		printf("total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  total j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
+		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
 }
 #endif
 
-	/* virial */
+	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
+	v3_add(&(ai->f),&(ai->f),&force);
+
+	/* virial */
 	virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
@@ -445,16 +427,21 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
 
 #ifdef DEBUG
 if(moldyn->time>DSTART&&moldyn->time<DEND) {
-	if(ak==&(moldyn->atom[5832])) {
+	if(ak==&(moldyn->atom[DATOM])) {
 		printf("force 3bp (k2): [%d %d %d]\n",ai->tag,aj->tag,ak->tag);
-		printf("adding %f %f %f\n",force.x,force.y,force.z);
-		printf("total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
+		printf("  adding %f %f %f\n",force.x,force.y,force.z);
+		printf("  total k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
+		printf("  angle: %f\n",acos(cos_theta)*360.0/(2*M_PI));
+		printf("    d ij ik = %f %f\n",d_ij,d_ik);
 	}
 }
 #endif
 
-	/* virial */
+	/* force contribution to atom i */
 	v3_scale(&force,&force,-1.0);
+	v3_add(&(ai->f),&(ai->f),&force);
+
+	/* virial */
 	virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */