X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.c;h=a79f58d3268834f91aaead5cfc26ba56c6334929;hp=c2acf2f3cfe9902a8f781fe7920dad060fa637cc;hb=92ef07d77a4c879527180224acea73a3f6564497;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba

diff --git a/potentials/albe.c b/potentials/albe.c
index c2acf2f..a79f58d 100644
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -43,34 +43,6 @@ int albe_mult_complete_params(t_albe_mult_params *p) {
 	return 0;
 }
 
-/* albe 1 body part */
-int albe_mult_1bp(t_moldyn *moldyn,t_atom *ai) {
-
-	int brand;
-	t_albe_mult_params *params;
-	t_albe_exchange *exchange;
-	
-	brand=ai->brand;
-	params=moldyn->pot_params;
-	exchange=&(params->exchange);
-
-	/*
-	 * simple: point constant parameters only depending on atom i to
-	 *         their right values
-	 */
-
-	exchange->gamma_i=&(params->gamma[brand]);
-	exchange->c_i=&(params->c[brand]);
-	exchange->d_i=&(params->d[brand]);
-	exchange->h_i=&(params->h[brand]);
-
-	exchange->ci2=params->c[brand]*params->c[brand];
-	exchange->di2=params->d[brand]*params->d[brand];
-	exchange->ci2di2=exchange->ci2/exchange->di2;
-
-	return 0;
-}
-	
 /* albe 3 body potential function (first ij loop) */
 int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
@@ -92,11 +64,12 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	 */
 
 	brand=ai->brand;
-	
-	if(brand==aj->brand)
+	if(brand==aj->brand) {
 		S2=params->S2[brand];
-	else
+	}
+	else {
 		S2=params->S2mixed;
+	}
 
 	/* dist_ij, d_ij2 */
 	v3_sub(&dist_ij,&(aj->r),&(ai->r));
@@ -152,12 +125,25 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 		R=params->R[brand];
 		S=params->S[brand];
 		S2=params->S2[brand];
+		/* albe needs i,k depending c,d,h and gamma values */
+		exchange->gamma_i=&(params->gamma[brand]);
+		exchange->c_i=&(params->c[brand]);
+		exchange->d_i=&(params->d[brand]);
+		exchange->h_i=&(params->h[brand]);
 	}
 	else {
 		R=params->Rmixed;
 		S=params->Smixed;
 		S2=params->S2mixed;
+		/* albe needs i,k depending c,d,h and gamma values */
+		exchange->gamma_i=&(params->gamma_m);
+		exchange->c_i=&(params->c_mixed);
+		exchange->d_i=&(params->d_mixed);
+		exchange->h_i=&(params->h_mixed);
 	}
+	exchange->ci2=*(exchange->c_i)**(exchange->c_i);
+	exchange->di2=*(exchange->d_i)**(exchange->d_i);
+	exchange->ci2di2=exchange->ci2/exchange->di2;
 
 	/* dist_ik, d_ik2 */
 	v3_sub(&dist_ik,&(ak->r),&(ai->r));
@@ -185,11 +171,11 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
 	cos_theta=v3_scalar_product(&dist_ij,&dist_ik)/(d_ij*d_ik);
 
 	/* g_ijk */
-	h_cos=*(exchange->h_i)-cos_theta;
+	h_cos=*(exchange->h_i)+cos_theta; // + in albe formalism
 	d2_h_cos2=exchange->di2+(h_cos*h_cos);
 	frac=exchange->ci2/d2_h_cos2;
 	g=*(exchange->gamma_i)*(1.0+exchange->ci2di2-frac);
-	dg=-2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2;
+	dg=2.0*frac**(exchange->gamma_i)*h_cos/d2_h_cos2; // + in albe f..
 
 	/* zeta sum += f_c_ik * g_ijk */
 	if(d_ik<=R) {
@@ -205,6 +191,14 @@ int albe_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;
@@ -289,7 +283,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 	}
 
 	/* force contribution */
-	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*df_a));
+	scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*f_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
@@ -304,12 +298,12 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 			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 */
-	if(aj<ai)
-		virial_calc(ai,&force,&(exchange->dist_ij));
+	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;
@@ -435,8 +429,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ij);
+	//virial_calc(ai,&force,&dist_ij);
 
 	/* derivative wrt k */
 	v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
@@ -457,8 +450,7 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
 	/* virial */
 	//v3_scale(&force,&force,-1.0);
-	if(aj<ai)
-		virial_calc(ai,&force,&dist_ik);
+	//virial_calc(ai,&force,&dist_ik);
 	
 	/* increase k counter */
 	exchange->kcount++;