removed tersoff 1bp function, added PDEBUG define, check per bound with boundary...

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

diff --git a/potentials/albe.c b/potentials/albe.c
index ddfb3c6..1ec3938 100644 (file)
--- a/potentials/albe.c
+++ b/potentials/albe.c
@@ -24,6 +24,12 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
 
        t_albe_mult_params *p;
 
+       // set cutoff before parameters (actually only necessary for some pots)
+       if(moldyn->cutoff==0.0) {
+               printf("[albe] WARNING: no cutoff!\n");
+               return -1;
+       }
+
        /* alloc mem for potential parameters */
        moldyn->pot_params=malloc(sizeof(t_albe_mult_params));
        if(moldyn->pot_params==NULL) {
@@ -90,6 +96,15 @@ int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
        p->S2[0]=p->S[0]*p->S[0];
        p->S2[1]=p->S[1]*p->S[1];
        p->S2mixed=p->Smixed*p->Smixed;
+       p->c2[0]=p->c[0]*p->c[0];
+       p->c2[1]=p->c[1]*p->c[1];
+       p->c2_mixed=p->c_mixed*p->c_mixed;
+       p->d2[0]=p->d[0]*p->d[0];
+       p->d2[1]=p->d[1]*p->d[1];
+       p->d2_mixed=p->d_mixed*p->d_mixed;
+       p->c2d2[0]=p->c2[0]/p->d2[0];
+       p->c2d2[1]=p->c2[1]/p->d2[1];
+       p->c2d2_m=p->c2_mixed/p->d2_mixed;
 
        printf("[albe] mult parameter info:\n");
        printf("  S (A)  | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
@@ -255,6 +270,11 @@ int albe_mult_3bp_k1(t_moldyn *moldyn,
                exchange->zeta_ij+=f_c_ik*g;
        }
 
+#ifdef DEBUG
+       if(ai==&(moldyn->atom[DATOM])) 
+               printf("zeta_ij: %f %f %f %f\n",f_c_ik*g,f_c_ik,g,d_ik);
+#endif
+
        /* store even more data for second k loop */
        exchange->g[kcount]=g;
        exchange->dg[kcount]=dg;
@@ -349,22 +369,20 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        v3_add(&(aj->f),&(aj->f),&force);
 
        /* virial */
-       virial_calc(aj,&force,&(exchange->dist_ij));
+       virial_calc(ai,&force,&(exchange->dist_ij));
 
 #ifdef DEBUG
-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);
-               if(ai==&(moldyn->atom[0]))
+               if(ai==&(moldyn->atom[DATOM]))
                        printf("  total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
-               if(aj==&(moldyn->atom[0]))
+               if(aj==&(moldyn->atom[DATOM]))
                        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
 
        /* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
@@ -462,7 +480,6 @@ int albe_mult_3bp_k2(t_moldyn *moldyn,
        v3_add(&(aj->f),&(aj->f),&force);
 
 #ifdef DEBUG
-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);
@@ -470,16 +487,15 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
                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 */
+       virial_calc(ai,&force,&dist_ij);
+
        /* 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 */
        v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
        v3_scale(&tmp,&dcosdrk,fcdg);
@@ -490,7 +506,6 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
        v3_add(&(ak->f),&(ak->f),&force);
 
 #ifdef DEBUG
-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);
@@ -498,16 +513,15 @@ if(moldyn->time>DSTART&&moldyn->time<DEND) {
                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 */
+       virial_calc(ai,&force,&dist_ik);
+       
        /* 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 */
        exchange->kcount++;