optimized force eval in k loop!

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

diff --git a/potentials/albe.c b/potentials/albe.c
index 28008b0..677d6e3 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -98,7 +98,7 @@ 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 +191,6 @@ 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;
@@ -284,33 +276,35 @@ 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)); // - 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
 
 #ifdef DEBUG
-       if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
+if(moldyn->time>DSTART&&moldyn->time<DEND) {
+       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 = - 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 */
-       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;
 
@@ -322,7 +316,7 @@ 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;
@@ -335,7 +329,7 @@ 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;
@@ -381,7 +375,7 @@ 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);
@@ -389,33 +383,11 @@ 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(ai==&(moldyn->atom[0])) {
-               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);
 
@@ -423,15 +395,22 @@ 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[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 */
@@ -444,15 +423,22 @@ 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[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 */