albe force calc bug fixed, sic mods, mean virial

[physik/posic.git] / potentials / albe.c

diff --git a/potentials/albe.c b/potentials/albe.c
index c2acf2f..a79f58d 100644 (file)
--- 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++;