isecurity checkin .. .we have the diffs anyways!

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

diff --git a/potentials/albe.c b/potentials/albe.c
index 338fb03..fea7ba8 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -81,6 +81,8 @@ 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);
@@ -98,7 +100,7 @@ int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (first k loop) */
 int albe_mult_3bp_k1(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
        t_albe_mult_params *params;
        t_albe_exchange *exchange;
@@ -191,14 +193,6 @@ 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;
@@ -226,6 +220,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        double d_ij,r0;
        unsigned char brand;
        double S,R,s_r,arg;
+       double energy;
 
        params=moldyn->pot_params;
        exchange=&(params->exchange);
@@ -283,13 +278,14 @@ 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*f_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
 
 #ifdef DEBUG
-       if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+       if((ai==&(moldyn->atom[5832]))|(aj==&(moldyn->atom[5832]))) {
                printf("force 3bp (j2): [%d %d sum]\n",ai->tag,aj->tag);
                printf("adding %f %f %f\n",force.x,force.y,force.z);
                if(ai==&(moldyn->atom[0]))
@@ -300,16 +296,19 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
                                                    f_c,b,f_a,f_r);
                printf("        %f %f %f\n",exchange->zeta_ij,.0,.0);
        }
+}
 #endif
 
        /* virial */
        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;
+       /* 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 */
-       moldyn->energy+=0.5*f_c*(f_r+b*f_a);
+       energy=0.5*f_c*(f_r-b*f_a);
+       moldyn->energy+=energy;
+       ai->e+=energy;
 
        /* reset k counter for second k loop */
        exchange->kcount=0;
@@ -319,7 +318,7 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
 /* albe 3 body potential function (second k loop) */
 int albe_mult_3bp_k2(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+                     t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
 
        t_albe_mult_params *params;
        t_albe_exchange *exchange;
@@ -380,13 +379,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
 
        /* cos_theta derivatives wrt i,j,k */
        dijdik_inv=1.0/(d_ij*d_ik);
-       v3_scale(&dcosdrj,&dist_ik,dijdik_inv);
+       v3_scale(&dcosdrj,&dist_ik,dijdik_inv);         // j
        v3_scale(&tmp,&dist_ij,-cos_theta/d_ij2);
        v3_add(&dcosdrj,&dcosdrj,&tmp);
-       v3_scale(&dcosdrk,&dist_ij,dijdik_inv);
+       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);
+       v3_add(&dcosdri,&dcosdrj,&dcosdrk);             // i
        v3_scale(&dcosdri,&dcosdri,-1.0);
 
        /* f_c_ik * dg, df_c_ik * g */
@@ -403,11 +402,13 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
        v3_add(&(ai->f),&(ai->f),&force);
        
 #ifdef DEBUG
-       if(ai==&(moldyn->atom[0])) {
+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 */
@@ -420,16 +421,18 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
        v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
-       if(aj==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+       if(aj==&(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 j: %f %f %f\n",aj->f.x,aj->f.y,aj->f.z);
        }
+}
 #endif
 
        /* virial */
-       //v3_scale(&force,&force,-1.0);
-       //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
@@ -441,15 +444,17 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
        v3_add(&(ak->f),&(ak->f),&force);
 
 #ifdef DEBUG
-       if(ak==&(moldyn->atom[0])) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+       if(ak==&(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 k: %f %f %f\n",ak->f.x,ak->f.y,ak->f.z);
        }
+}
 #endif
 
        /* virial */
-       //v3_scale(&force,&force,-1.0);
+       v3_scale(&force,&force,-1.0);
        virial_calc(ai,&force,&dist_ik);
        
        /* increase k counter */