p->mu[0]=ALBE_MU_SI;
p->gamma[0]=ALBE_GAMMA_SI;
p->c[0]=ALBE_C_SI;
+ p->c2[0]=p->c[0]*p->c[0];
p->d[0]=ALBE_D_SI;
+ p->d2[0]=p->d[0]*p->d[0];
+ p->c2d2[0]=p->c2[0]/p->d2[0];
p->h[0]=ALBE_H_SI;
switch(element2) {
case C:
p->mu[1]=ALBE_MU_C;
p->gamma[1]=ALBE_GAMMA_C;
p->c[1]=ALBE_C_C;
+ p->c2[1]=p->c[1]*p->c[1];
p->d[1]=ALBE_D_C;
+ p->d2[1]=p->d[1]*p->d[1];
+ p->c2d2[1]=p->c2[1]/p->d2[1];
p->h[1]=ALBE_H_C;
/* mixed type: silicon carbide */
p->Smixed=ALBE_S_SIC;
p->mu_m=ALBE_MU_SIC;
p->gamma_m=ALBE_GAMMA_SIC;
p->c_mixed=ALBE_C_SIC;
+ p->c2_mixed=p->c_mixed*p->c_mixed;
p->d_mixed=ALBE_D_SIC;
+ p->d2_mixed=p->d_mixed*p->d_mixed;
+ p->c2d2_m=p->c2_mixed/p->d2_mixed;
p->h_mixed=ALBE_H_SIC;
break;
default:
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);
printf(" lambda | %f | %f | %f\n",p->lambda[0],p->lambda[1],
p->lambda_m);
printf(" mu | %f | %f | %f\n",p->mu[0],p->mu[1],p->mu_m);
- printf(" gamma | %f | %f\n",p->gamma[0],p->gamma[1]);
- printf(" c | %f | %f\n",p->c[0],p->c[1]);
- printf(" d | %f | %f\n",p->d[0],p->d[1]);
- printf(" h | %f | %f\n",p->h[0],p->h[1]);
+ printf(" gamma | %f | %f | %f\n",p->gamma[0],p->gamma[1],p->gamma_m);
+ printf(" c | %f | %f | %f\n",p->c[0],p->c[1],p->c_mixed);
+ printf(" d | %f | %f | %f\n",p->d[0],p->d[1],p->d_mixed);
+ printf(" c2 | %f | %f | %f\n",p->c2[0],p->c2[1],p->c2_mixed);
+ printf(" d2 | %f | %f | %f\n",p->d2[0],p->d2[1],p->d2_mixed);
+ printf(" c2d2 | %f | %f | %f\n",p->c2d2[0],p->c2d2[1],p->c2d2_m);
+ printf(" h | %f | %f | %f\n",p->h[0],p->h[1],p->h_mixed);
return 0;
}
/* first i loop */
int albe_mult_i0(t_moldyn *moldyn,t_atom *ai) {
- int i;
t_albe_mult_params *params;
t_albe_exchange *exchange;
+ int i;
+
params=moldyn->pot_params;
exchange=&(params->exchange);
/* zero exchange values */
- memset(exchange->dist,0,ALBE_MAXN*sizeof(t_3dvec));
- memset(exchange->d2,0,ALBE_MAXN*sizeof(double));
- memset(exchange->d,0,ALBE_MAXN*sizeof(double));
memset(exchange->zeta,0,ALBE_MAXN*sizeof(double));
for(i=0;i<ALBE_MAXN;i++)
- memset(exchange->dzeta[i],0,ALBE_MAXN*sizeof(double));
- memset(exchange->skip,0,ALBE_MAXN*sizeof(u8));
+ memset(exchange->dzeta[i],0,ALBE_MAXN*sizeof(t_3dvec));
exchange->jcnt=0;
exchange->j2cnt=0;
t_albe_mult_params *params;
t_albe_exchange *exchange;
+
double S2,S,R,d2,d,s_r,arg;
t_3dvec dist;
int j;
/* dist_ij, d_ij2 */
v3_sub(&dist,&(aj->r),&(ai->r));
- exchange->dist[j]=dist;
if(bc) check_per_bound(moldyn,&dist);
+ exchange->dist[j]=dist;
d2=v3_absolute_square(&dist);
exchange->d2[j]=d2;
exchange->jcnt+=1;
return 0;
}
+ exchange->skip[j]=0;
/* more ij depending values */
if(brand==aj->brand) {
R=params->R[brand];
S=params->S[brand];
- /* set albe needs i,(j/k) depending c,d,h and gamma values */
+ /* albe needs i,(j/k) depending c,d,h and gamma values */
exchange->gamma_[j]=&(params->gamma[brand]);
exchange->c_[j]=&(params->c[brand]);
exchange->d_[j]=&(params->d[brand]);
exchange->h_[j]=&(params->h[brand]);
+ exchange->c2_[j]=&(params->c2[brand]);
+ exchange->d2_[j]=&(params->d2[brand]);
+ exchange->c2d2_[j]=&(params->c2d2[brand]);
}
else {
R=params->Rmixed;
exchange->c_[j]=&(params->c_mixed);
exchange->d_[j]=&(params->d_mixed);
exchange->h_[j]=&(params->h_mixed);
+ exchange->c2_[j]=&(params->c2_mixed);
+ exchange->d2_[j]=&(params->d2_mixed);
+ exchange->c2d2_[j]=&(params->c2d2_m);
}
- exchange->c2_[j]=*exchange->c_[j]**exchange->c_[j];
- exchange->d2_[j]=*exchange->d_[j]**exchange->d_[j];
- exchange->c2d2_[j]=exchange->c2_[j]/exchange->d2_[j];
/* d_ij */
- d=sqrt(exchange->d2[j]);
+ d=sqrt(d2);
exchange->d[j]=d;
/* f_c, df_c */
t_albe_mult_params *params;
t_albe_exchange *exchange;
+
int j,k;
t_3dvec distj,distk;
double dj,dk,djdk_inv,cos_theta;
double gj,dgj,h_cos_j,d2_h_cos2_j,frac_j;
double gk,dgk,h_cos_k,d2_h_cos2_k,frac_k;
- t_3dvec dcosdrj,dcosdrk,tmp,**dzeta;
+ t_3dvec dcosdrj,dcosdrk,tmp;
+ t_3dvec *dzjj,*dzkk,*dzjk,*dzkj;
params=moldyn->pot_params;
exchange=&(params->exchange);
+ if(aj==ak) {
+ exchange->kcnt+=1;
+ return 0;
+ }
+
/* k<j & check whether to run k */
j=exchange->jcnt;
k=exchange->kcnt;
exchange->kcnt+=1;
return 0;
}
-
+
/* distances */
distj=exchange->dist[j];
distk=exchange->dist[k];
/* cos theta */
cos_theta=v3_scalar_product(&distj,&distk)*djdk_inv;
- /* g(cos(theta)) - in albe: ik-depending values! */
+ /* g(cos(theta)) ij and ik values */
h_cos_j=*(exchange->h_[j])+cos_theta; // + in albe formalism
- d2_h_cos2_j=exchange->d2_[j]+(h_cos_j*h_cos_j);
- frac_j=exchange->c2_[j]/d2_h_cos2_j;
- gj=1.0+exchange->c2d2_[j]-frac_j;
+ d2_h_cos2_j=*exchange->d2_[j]+(h_cos_j*h_cos_j);
+ frac_j=*exchange->c2_[j]/d2_h_cos2_j;
+ gj=1.0+*exchange->c2d2_[j]-frac_j;
gj*=*(exchange->gamma_[j]);
dgj=*(exchange->gamma_[j])*2.0*frac_j*h_cos_j/d2_h_cos2_j; // + in albe
if(ak->brand==aj->brand) {
}
else {
h_cos_k=*(exchange->h_[k])+cos_theta;
- d2_h_cos2_k=exchange->d2_[k]+(h_cos_k*h_cos_k);
- frac_k=exchange->c2_[k]/d2_h_cos2_k;
- gk=1.0+exchange->c2d2_[k]-frac_k;
+ d2_h_cos2_k=*exchange->d2_[k]+(h_cos_k*h_cos_k);
+ frac_k=*exchange->c2_[k]/d2_h_cos2_k;
+ gk=1.0+*exchange->c2d2_[k]-frac_k;
gk*=*(exchange->gamma_[k]);
dgk=*(exchange->gamma_[k])*2.0*frac_k*h_cos_k/d2_h_cos2_k;
}
- /* zeta */
- exchange->zeta[j]+=(exchange->f_c[k]*gk);
- exchange->zeta[k]+=(exchange->f_c[j]*gj);
+#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
- /* cos theta derivatives */
- v3_scale(&dcosdrj,&distk,djdk_inv); // j
- v3_scale(&tmp,&distj,-cos_theta/exchange->d2[j]);
- v3_add(&dcosdrj,&dcosdrj,&tmp);
- v3_scale(&dcosdrk,&distj,djdk_inv); // k
- v3_scale(&tmp,&distk,-cos_theta/exchange->d2[k]);
- v3_add(&dcosdrk,&dcosdrk,&tmp);
-
- /* zeta derivatives */
- dzeta=exchange->dzeta;
- v3_scale(&tmp,&dcosdrj,exchange->f_c[k]*dgk);
- v3_add(&dzeta[j][j],&dzeta[j][j],&tmp); // j j
- v3_scale(&tmp,&dcosdrk,exchange->f_c[j]*dgj);
- v3_add(&dzeta[k][k],&dzeta[k][k],&tmp); // k k
- v3_scale(&tmp,&distk,exchange->df_c[k]*gk/dk);
- v3_add(&dzeta[j][k],&dzeta[j][k],&tmp);
- v3_scale(&tmp,&dcosdrk,exchange->f_c[k]*dgk);
- v3_add(&dzeta[j][k],&dzeta[j][k],&tmp); // j k
- v3_scale(&tmp,&distj,exchange->df_c[j]*gj/dj);
- v3_add(&dzeta[k][j],&dzeta[k][j],&tmp);
- v3_scale(&tmp,&dcosdrj,exchange->f_c[j]*dgj);
- v3_add(&dzeta[k][j],&dzeta[k][j],&tmp); // k j
+ /* store even more data for second k loop */
+ exchange->g[kcount]=g;
+ exchange->dg[kcount]=dg;
+ exchange->d_ik[kcount]=d_ik;
+ exchange->cos_theta[kcount]=cos_theta;
+ exchange->f_c_ik[kcount]=f_c_ik;
+ exchange->df_c_ik[kcount]=df_c_ik;
/* increase k counter */
exchange->kcnt+=1;
v3_scale(&force,dist,scale);
v3_add(&(ai->f),&(ai->f),&force);
+#ifdef NDEBUG
+if(ai->tag==0) {
+printf("force: %.15f %.15f %.15f | %d %d (ij) %.15f\n",force.x,force.y,force.z,ai->tag,aj->tag,exchange->zeta[j]);
+printf(" t: %.15f %.15f %.15f\n",ai->f.x,ai->f.y,ai->f.z);
+}
+#endif
+
/* force contribution for atom j due to ij bond */
v3_scale(&force,&force,-1.0); // dri rij = - drj rij
v3_add(&(aj->f),&(aj->f),&force);
/* virial */
- virial_calc(aj,&force,dist);
+ virial_calc(ai,&force,&(exchange->dist_ij));
+
+#ifdef DEBUG
+ 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[DATOM]))
+ printf(" total i: %f %f %f\n",ai->f.x,ai->f.y,ai->f.z);
+ 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
+
+ /* virial */
+ virial_calc(ai,&force,dist);
/* dzeta prefactor = - f_c f_a db, (* -0.5 due to force calc) */
- exchange->pre_dzeta=0.5*f_a*exchange->f_c[j]*db;
+ exchange->pre_dzeta=0.5*f_a*f_c*db;
/* force contribution (drj derivative) */
v3_scale(&force,&(exchange->dzeta[j][j]),exchange->pre_dzeta);
v3_add(&(aj->f),&(aj->f),&force);
- v3_scale(&force,&force,-1.0);
- v3_add(&(ai->f),&(ai->f),&force);
+
+#ifdef NDEBUG
+if(aj->tag==0) {
+printf("force: %.15f %.15f %.15f | %d %d (j der)\n",force.x,force.y,force.z,aj->tag,ai->tag);
+printf(" t: %.15f %.15f %.15f\n",aj->f.x,aj->f.y,aj->f.z);
+}
+#endif
/* virial */
virial_calc(ai,&force,dist);
+ v3_scale(&force,&force,-1.0);
+ v3_add(&(ai->f),&(ai->f),&force);
+
+#ifdef NDEBUG
+if(ai->tag==0) {
+printf("force: %.15f %.15f %.15f | %d %d (i contr j der)\n",force.x,force.y,force.z,ai->tag,aj->tag);
+printf(" t: %.15f %.15f %.15f\n",ai->f.x,ai->f.y,ai->f.z);
+}
+#endif
+
/* reset k counter for second k loop */
exchange->kcnt=0;
params=moldyn->pot_params;
exchange=&(params->exchange);
- /* k!=j & check whether to run k */
- k=exchange->kcnt;
- j=exchange->j2cnt;
- if((k==j)|(exchange->skip[k])) {
+ if(aj==ak) {
exchange->kcnt+=1;
return 0;
}
-
- /* force contribution (drk derivative) */
- v3_scale(&force,&(exchange->dzeta[j][k]),exchange->pre_dzeta);
- v3_add(&(ak->f),&(ak->f),&force);
+
+ /* prefactor dzeta */
+ pre_dzeta=exchange->pre_dzeta;
+
+ /* dist_ik, d_ik */
+ dist_ik=exchange->dist_ik[kcount];
+ d_ik=exchange->d_ik[kcount];
+
+ /* f_c_ik, df_c_ik */
+ f_c_ik=exchange->f_c_ik[kcount];
+ df_c_ik=exchange->df_c_ik[kcount];
+
+ /* dist_ij, d_ij2, d_ij */
+ dist_ij=exchange->dist_ij;
+ d_ij2=exchange->d_ij2;
+ d_ij=exchange->d_ij;
+
+ /* g, dg, cos_theta */
+ g=exchange->g[kcount];
+ dg=exchange->dg[kcount];
+ cos_theta=exchange->cos_theta[kcount];
+
+ /* 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);
+ v3_add(&dcosdrj,&dcosdrj,&tmp);
+ v3_scale(&dcosdrk,&dist_ij,dijdik_inv); // k
+ v3_scale(&tmp,&dist_ik,-cos_theta/d_ik2);
+ v3_add(&dcosdrk,&dcosdrk,&tmp);
+
+ /* f_c_ik * dg, df_c_ik * g */
+ fcdg=f_c_ik*dg;
+ dfcg=df_c_ik*g;
+
+ /* derivative wrt j */
+ v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
+
+ /* force contribution */
+ v3_add(&(aj->f),&(aj->f),&force);
+
+#ifdef DEBUG
+ 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(" 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);
+ /* derivative wrt k */
+ v3_scale(&force,&dist_ik,-1.0*dfcg); // dri rik = - drk rik
+ v3_scale(&tmp,&dcosdrk,fcdg);
+ v3_add(&force,&force,&tmp);
+ v3_scale(&force,&force,pre_dzeta);
+
+ v3_scale(&force,&force,-1.0);
+ v3_add(&(ai->f),&(ai->f),&force);
+
+#ifdef DEBUG
+ 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(" 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,&(exchange->dist[k]));
+ virial_calc(ai,&force,&dist_ik);
+
+ /* force contribution to atom i */
+ v3_scale(&force,&force,-1.0);
+ v3_add(&(ai->f),&(ai->f),&force);
/* increase k counter */
exchange->kcnt+=1;
projects / physik / posic.git / blobdiff