X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe_fast.c;h=6331064eb63b2f217470214b2024256cc5458acd;hp=3b5f68100a7b0e50463e1a2d97fcd4dc96a5203e;hb=a198ee2eb93c0f14bdaea14722f4d98e5890935f;hpb=37d949bdf2aaff618e70e6fd973ef350f4dacf12

diff --git a/potentials/albe_fast.c b/potentials/albe_fast.c
index 3b5f681..6331064 100644
--- a/potentials/albe_fast.c
+++ b/potentials/albe_fast.c
@@ -90,6 +90,14 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 	t_3dvec dcosdrj,dcosdrk;
 	t_3dvec tmp;
 
+	// even more ...
+	double gamma_i;
+	double c_i;
+	double d_i;
+	double h_i;
+	double ci2;
+	double di2;
+	double ci2di2;
 
 	count=moldyn->count;
 	itom=moldyn->atom;
@@ -267,24 +275,27 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 		Sk=params->S[brand_i];
 		Sk2=params->S2[brand_i];
 		/* albe needs i,k depending c,d,h and gamma values */
-		exchange->gamma_i=&(params->gamma[brand_i]);
-		exchange->c_i=&(params->c[brand_i]);
-		exchange->d_i=&(params->d[brand_i]);
-		exchange->h_i=&(params->h[brand_i]);
+		gamma_i=params->gamma[brand_i];
+		c_i=params->c[brand_i];
+		d_i=params->d[brand_i];
+		h_i=params->h[brand_i];
+		ci2=params->c2[brand_i];
+		di2=params->d2[brand_i];
+		ci2di2=params->c2d2[brand_i];
 	}
 	else {
 		Rk=params->Rmixed;
 		Sk=params->Smixed;
 		Sk2=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);
+		gamma_i=params->gamma_m;
+		c_i=params->c_mixed;
+		d_i=params->d_mixed;
+		h_i=params->h_mixed;
+		ci2=params->c2_mixed;
+		di2=params->d2_mixed;
+		ci2di2=params->c2d2_m;
 	}
-	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,&(ktom->r),&(ai->r));
@@ -307,12 +318,19 @@ int albe_potential_force_calc(t_moldyn *moldyn) {
 	/* cos theta */
 	cos_theta=v3_scalar_product(&dist_ij,&dist_ik)/(d_ij*d_ik);
 
-	/* g_ijk */
+	/* g_ijk 
 	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; // + in albe f..
+	*/
+
+	h_cos=h_i+cos_theta; // + in albe formalism
+	d2_h_cos2=di2+(h_cos*h_cos);
+	frac=ci2/d2_h_cos2;
+	g=gamma_i*(1.0+ci2di2-frac);
+	dg=2.0*frac*gamma_i*h_cos/d2_h_cos2; // + in albe f..
 
 	/* zeta sum += f_c_ik * g_ijk */
 	if(d_ik<=Rk) {