for(i=0;i<moldyn->time_steps;i++) {
/* integration step */
-printf("MOVE\n");
moldyn->integrate(moldyn);
/* p/t scaling */
/* 2bp post function */
if(moldyn->func2b_post) {
+printf("DEBUG: vor 2bp post\n");
moldyn->func2b_post(moldyn,
&(itom[i]),
jtom,bc_ij);
+printf("DEBUG: nach 2bp post\n");
}
}
}
-printf("debug atom %d: %.15f %.15f %.15f\n",i,itom[i].r.x,itom[i].v.x,itom[i].f.x);
}
return 0;
int num;
double s_r;
double arg;
- double scale;
params=moldyn->pot2b_params;
num=aj->bnum;
exchange=&(params->exchange);
/* clear 3bp and 2bp post run */
- exchange->run3bp_ij=0;
- exchange->run3bp_ji=0;
- exchange->run3bp_jk=0;
- exchange->run2bp_post_ij=0;
- exchange->run2bp_post_ji=0;
- exchange->run2bp_post_jk=0;
+ exchange->run3bp=0;
+ exchange->run2bp_post=0;
/*
* calc of 2bp contribution of V_ij and dV_ij/ji
/* reset 3bp sums */
exchange->zeta_ij=0.0;
exchange->zeta_ji=0.0;
- exchange->zeta_kl=0.0;
- v3_zero(&(exchange->db_ij));
- v3_zero(&(exchange->db_ji));
- v3_zero(&(exchange->db_jk));
+ v3_zero(&(exchange->dzeta_ij));
+ v3_zero(&(exchange->dzeta_ji));
return 0;
}
int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
- /* here we have to allow for the 3bp sums */
+ /*
+ * here we have to allow for the 3bp sums
+ *
+ * that is:
+ * - zeta_ij, dzeta_ij
+ * - zeta_ji, dzeta_ji
+ *
+ * to compute the 3bp contribution to:
+ * - Vij, dVij
+ * - dVji
+ *
+ */
t_tersoff_mult_params *params;
t_tersoff_exchange *exchange;
- t_3dvec force,temp,*db_ij,*dist_ij;
- double db_ij_scale1,db_ij_scale2;
- double b_ij;
+ t_3dvec force,temp;
+ t_3dvec *dist_ij;
+ double b,db,tmp;
double f_c,df_c,f_a,df_a;
- double chi,n,n_betan;
+ double chi,ni,betaini,nj,betajnj;
double zeta;
params=moldyn->pot2b_params;
if(!(exchange->run2bp_post))
return 0;
- db_ij=&(exchange->db_ij);
f_c=exchange->f_c;
df_c=exchange->df_c;
f_a=exchange->f_a;
df_a=exchange->df_a;
- n_betan=exchange->n_betan;
- n=*(exchange->n);
+ betaini=exchange->betaini;
+ betajnj=exchange->betajnj;
+ ni=*(exchange->n_i);
+ nj=*(exchange->n_j);
chi=exchange->chi;
dist_ij=&(exchange->dist_ij);
- zeta=exchange->zeta;
-
- db_ij_scale2=pow(zeta,n-1.0);
-printf("DEBUG: %.15f %.15f\n",zeta,db_ij_scale2);
- db_ij_scale1=db_ij_scale2*zeta;
- db_ij_scale2*=n_betan;
- db_ij_scale1=pow((1.0+n_betan*db_ij_scale1),-1.0/(2*n)-1);
- b_ij=chi*db_ij_scale1*(1.0+n_betan*db_ij_scale1);
- db_ij_scale1*=(-1.0*chi/(2*n));
-
- /* db_ij part */
- v3_scale(db_ij,db_ij,(db_ij_scale1*db_ij_scale2));
- v3_scale(db_ij,db_ij,f_a);
-
- /* df_a part */
- v3_scale(&temp,dist_ij,b_ij*df_a);
-
- /* db_ij + df_a part */
- v3_add(&force,&temp,db_ij);
+
+ /* Vij and dVij */
+ zeta=exchange->zeta_ij;
+ tmp=betaini*pow(zeta,ni-1.0); /* beta^n * zeta^n-1 */
+ b=(1+zeta*tmp); /* 1 + beta^n * zeta^n */
+ db=chi*pow(b,-1.0/(2*ni)-1); /* chi * (...)^(-1/2n - 1) */
+ b=db*b; /* b_ij */
+ db*=-0.5*tmp; /* db_ij */
+ v3_scale(&force,&(exchange->dzeta_ij),f_a*db);
+ v3_scale(&temp,dist_ij,df_a*b);
+ v3_add(&force,&force,&temp);
v3_scale(&force,&force,f_c);
-
- /* df_c part */
- v3_scale(&temp,dist_ij,f_a*b_ij*df_c);
+ v3_scale(&temp,dist_ij,df_c*b*f_a);
+ v3_add(&force,&force,&temp);
/* add energy of 3bp sum */
- moldyn->energy+=(0.5*f_c*b_ij*f_a);
+ moldyn->energy+=(0.5*f_c*b*f_a);
+
+ /* add force (sub, as F = - dVij) */
+ v3_sub(&(ai->f),&(ai->f),&force);
+
+ /* dVji */
+ zeta=exchange->zeta_ji;
+ tmp=betajnj*pow(zeta,nj-1.0); /* beta^n * zeta^n-1 */
+ b=(1+zeta*tmp); /* 1 + beta^n * zeta^n */
+ db=chi*pow(b,-1.0/(2*nj)-1); /* chi * (...)^(-1/2n - 1) */
+ b=db*b; /* b_ij */
+ db*=-0.5*tmp; /* db_ij */
+ v3_scale(&force,&(exchange->dzeta_ji),f_a*db);
+ v3_scale(&temp,dist_ij,df_a*b);
+ v3_add(&force,&force,&temp);
+ v3_scale(&force,&force,f_c);
+ v3_scale(&temp,dist_ij,df_c*b*f_a);
+ v3_add(&force,&force,&temp);
- /* add force of 3bp calculation (all three parts) */
- v3_add(&(ai->f),&temp,&force);
+ /* add force (sub, as F = - dVji) */
+ v3_sub(&(ai->f),&(ai->f),&force);
return 0;
}
t_tersoff_exchange *exchange;
t_3dvec dist_ij,dist_ik,dist_jk;
t_3dvec temp1,temp2;
+ t_3dvec *dzeta;
double R,S,s_r;
+ double B,mu;
double d_ij,d_ik,d_jk;
- double rxxryy,dxxdyy;
- double f_c,df_c,f_a,df_a;
+ double rr,dd;
+ double f_c,df_c;
double f_c_ik,df_c_ik,arg;
+ double f_c_jk;
double n,c,d,h;
double c2,d2,c2d2;
double cos_theta,d_costheta1,d_costheta2;
double h_cos,d2_h_cos2;
- double frac;
- double g;
+ double frac,g,zeta,chi;
+ double tmp;
int num;
params=moldyn->pot3b_params;
c2d2=exchange->ci2di2;
/* cosine of theta_ijk by scalaproduct */
- rijrik=v3_scalar_product(&dist_ij,&dist_ik);
- dijdik=d_ij*d_ik;
- cos_theta=rijrik/dijdik;
+ rr=v3_scalar_product(&dist_ij,&dist_ik);
+ dd=d_ij*d_ik;
+ cos_theta=rr/dd;
/* d_costheta */
- tmp=1.0/dijdik;
+ tmp=1.0/dd;
d_costheta1=cos_theta/(d_ij*d_ij)-tmp;
d_costheta2=cos_theta/(d_ik*d_ik)-tmp;
v3_scale(&temp1,&temp1,-2.0*frac*h_cos/d2_h_cos2); /* dg */
/* f_c_ik & df_c_ik + {d,}zeta contribution */
+ dzeta=&(exchange->dzeta_ij);
if(d_ik<R) {
/* {d,}f_c_ik */
// => f_c_ik=1.0;
exchange->zeta_ij+=g;
/* dzeta_ij */
- v3_add(dzeta_ij,dzeta_ij,&temp1);
+ v3_add(dzeta,dzeta,&temp1);
}
else {
/* {d,}f_c_ik */
/* dzeta_ij */
v3_scale(&temp1,&temp1,f_c_ik);
v3_scale(&temp2,&dist_ik,g*df_c_ik);
- v3_add(dzeta_ij,&temp2,&temp1);
+ v3_add(&temp1,&temp1,&temp2);
+ v3_add(dzeta,dzeta,&temp1);
}
}
if(num==ak->bnum) {
R=params->R[num];
S=params->S[num];
+ B=params->B[num];
+ mu=params->mu[num];
+ chi=1.0;
}
else {
R=params->Rmixed;
S=params->Smixed;
+ B=params->Bmixed;
+ mu=params->mu_m;
+ chi=params->chi;
}
/* zeta_ji/dzeta_ji contribution only for d_jk < S_jk */
c2d2=exchange->cj2dj2;
/* cosine of theta_jik by scalaproduct */
- rxxryy=v3_scalar_product(&dist_ij,&dist_jk); /* times -1 */
- dxxdyy=d_ij*d_jk;
- cos_theta=rxxryy/dxxdyy;
+ rr=v3_scalar_product(&dist_ij,&dist_jk); /* times -1 */
+ dd=d_ij*d_jk;
+ cos_theta=rr/dd;
/* d_costheta */
d_costheta1=1.0/(d_jk*d_ij);
v3_add(&temp1,&temp1,&temp2);
v3_scale(&temp1,&temp1,-2.0*frac*h_cos/d2_h_cos2); /* dg */
- /* dV_jk stuff | add force contribution on atom i immediately */
- if(exchange->d_ij_between_rs) {
- tmp=pow(f_c_ij*g,(n_j-1.0)); /* zeta_jk ^ n_j-1 */
- v3_scale(&temp2,&temp1,f_c_ij)
- v3_scale(&temp3,&dist_ij,df_c_ij);
- v3_add(&temp3,&temp3,&temp2); /* dzeta_jk */
- }
- else {
- /* f_c_ij = 1, df_c_ij = 0 */
- tmp=pow(g,(n_j-1.0)); /* zeta_jk ^ n_j-1 */
- tmp
- /* dzeta_jk in temp1 */
- /* HIER WEITER !!! */
- }
-
/* f_c_jk + {d,}zeta contribution (df_c_jk = 0) */
+ dzeta=&(exchange->dzeta_ji);
if(d_jk<R) {
/* f_c_jk */
- // f_c_jk=1.0; again, we do not set this!
+ f_c_jk=1.0;
/* zeta_ji */
exchange->zeta_ji+=g;
-
/* dzeta_ji */
- v3_add(dzeta_ji,dzeta_ji,&temp1);
+ v3_add(dzeta,dzeta,&temp1);
}
else {
/* f_c_jk */
/* dzeta_ij */
v3_scale(&temp1,&temp1,f_c_jk);
- v3_add(dzeta_ji,dzeta_ji,&temp1);
+ v3_add(dzeta,dzeta,&temp1);
+ }
+
+ /* dV_jk stuff | add force contribution on atom i immediately */
+ if(exchange->d_ij_between_rs) {
+ zeta=f_c*g;
+ v3_scale(&temp1,&temp1,f_c);
+ v3_scale(&temp2,&dist_ij,df_c);
+ v3_add(&temp1,&temp1,&temp2);
+ }
+ else {
+ zeta=g;
+ // dzeta_jk is simply dg, which is temp1
}
+ /* betajnj * zeta_jk ^ nj-1 */
+ tmp=exchange->betajnj*pow(zeta,(n-1.0));
+ tmp=-chi/2.0*pow(1+tmp*zeta,-1.0/(2.0*n)-1)*tmp;
+ v3_scale(&temp1,&temp1,tmp*B*exp(-mu*d_jk)*f_c_jk);
+ v3_add(&(ai->f),&(ai->f),&temp1); /* -1 skipped in f_a calc ^ */
}
return 0;
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