#include "tersoff.h"
/* create mixed terms from parameters and set them */
-int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
+int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2) {
- printf("[moldyn] tersoff parameter completion\n");
+ t_tersoff_mult_params *p;
+
+ // set cutoff before parameters (actually only necessary for some pots)
+ if(moldyn->cutoff==0.0) {
+ printf("[tersoff] WARNING: no cutoff!\n");
+ return -1;
+ }
+
+ /* alloc mem for potential parameters */
+ moldyn->pot_params=malloc(sizeof(t_tersoff_mult_params));
+ if(moldyn->pot_params==NULL) {
+ perror("[tersoff] pot params alloc");
+ return -1;
+ }
+
+ /* these are now tersoff parameters */
+ p=moldyn->pot_params;
+
+ // only 1 combination by now :p
+ switch(element1) {
+ case SI:
+ /* type: silicon */
+ p->S[0]=TM_S_SI;
+ p->R[0]=TM_R_SI;
+ p->A[0]=TM_A_SI;
+ p->B[0]=TM_B_SI;
+ p->lambda[0]=TM_LAMBDA_SI;
+ p->mu[0]=TM_MU_SI;
+ p->beta[0]=TM_BETA_SI;
+ p->n[0]=TM_N_SI;
+ p->c[0]=TM_C_SI;
+ p->d[0]=TM_D_SI;
+ p->h[0]=TM_H_SI;
+ switch(element2) {
+ case C:
+ p->chi=TM_CHI_SIC;
+ break;
+ default:
+ printf("[tersoff] WARNING: element2\n");
+ return -1;
+ }
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ switch(element2) {
+ case C:
+ /* type carbon */
+ p->S[1]=TM_S_C;
+ p->R[1]=TM_R_C;
+ p->A[1]=TM_A_C;
+ p->B[1]=TM_B_C;
+ p->lambda[1]=TM_LAMBDA_C;
+ p->mu[1]=TM_MU_C;
+ p->beta[1]=TM_BETA_C;
+ p->n[1]=TM_N_C;
+ p->c[1]=TM_C_C;
+ p->d[1]=TM_D_C;
+ p->h[1]=TM_H_C;
+ break;
+ default:
+ printf("[tersoff] WARNING: element1\n");
+ return -1;
+ }
+
+ printf("[tersoff] parameter completion\n");
p->S2[0]=p->S[0]*p->S[0];
p->S2[1]=p->S[1]*p->S[1];
p->Smixed=sqrt(p->S[0]*p->S[1]);
p->lambda_m=0.5*(p->lambda[0]+p->lambda[1]);
p->mu_m=0.5*(p->mu[0]+p->mu[1]);
- printf("[moldyn] tersoff mult parameter info:\n");
+ printf("[tersoff] mult parameter info:\n");
printf(" S (A) | %f | %f | %f\n",p->S[0],p->S[1],p->Smixed);
printf(" R (A) | %f | %f | %f\n",p->R[0],p->R[1],p->Rmixed);
printf(" A (eV) | %f | %f | %f\n",p->A[0]/EV,p->A[1]/EV,p->Amixed/EV);
int brand;
double s_r;
double arg;
+ double energy;
+
+ printf("WARNING! - tersoff_mult_2bp is obsolete.\n");
+ printf("WARNING! - repulsive part handled in 3bp/j2 routine.\n");
/* use newtons third law */
if(ai<aj) return 0;
/* add forces */
v3_add(&(ai->f),&(ai->f),&force);
- v3_sub(&(aj->f),&(aj->f),&force); // reason: dri rij = - drj rij
+ v3_scale(&force,&force,-1.0); // reason: dri rij = - drj rij
+ v3_add(&(aj->f),&(aj->f),&force);
#ifdef DEBUG
if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
#endif
/* virial */
- //virial_calc(ai,&force,&dist_ij);
- //virial_calc(aj,&force,&dist_ij);
- //ai->virial.xx-=force.x*dist_ij.x;
- //ai->virial.yy-=force.y*dist_ij.y;
- //ai->virial.zz-=force.z*dist_ij.z;
- //ai->virial.xy-=force.x*dist_ij.y;
- //ai->virial.xz-=force.x*dist_ij.z;
- //ai->virial.yz-=force.y*dist_ij.z;
+ virial_calc(aj,&force,&dist_ij);
/* energy 2bp contribution */
- moldyn->energy+=f_r*f_c;
+ energy=f_r*f_c;
+ moldyn->energy+=energy;
+ ai->e+=0.5*energy;
+ aj->e+=0.5*energy;
return 0;
}
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;
t_tersoff_exchange *exchange;
t_3dvec force;
double f_a,df_a,b,db,f_c,df_c;
+ double f_r,df_r;
+ double scale;
double mu,B,chi;
+ double lambda,A;
double d_ij;
unsigned char brand;
double ni,tmp;
double S,R,s_r,arg;
+ double energy;
params=moldyn->pot_params;
exchange=&(params->exchange);
S=params->S[brand];
R=params->R[brand];
B=params->B[brand];
+ A=params->A[brand];
mu=params->mu[brand];
+ lambda=params->lambda[brand];
chi=1.0;
}
else {
S=params->Smixed;
R=params->Rmixed;
B=params->Bmixed;
+ A=params->Amixed;
mu=params->mu_m;
+ lambda=params->lambda_m;
chi=params->chi;
}
f_a=-B*exp(-mu*d_ij);
df_a=mu*f_a/d_ij;
+ /* f_r, df_r */
+ f_r=A*exp(-lambda*d_ij);
+ df_r=lambda*f_r/d_ij;
+
/* b, db */
if(exchange->zeta_ij==0.0) {
b=chi;
}
/* force contribution */
- v3_scale(&force,&(exchange->dist_ij),df_a*f_c+f_a*df_c);
- v3_scale(&force,&force,-0.5*b);
+ scale=-0.5*(f_c*(df_r+b*df_a)+df_c*(f_r+b*df_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
+ v3_scale(&force,&force,-1.0); // dri rij = - drj rij
+ v3_add(&(aj->f),&(aj->f),&force);
#ifdef DEBUG
if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
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),
+ 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));
- //virial_calc(aj,&force,&(exchange->dist_ij));
+ virial_calc(aj,&force,&(exchange->dist_ij));
/* dzeta prefactor = - 0.5 f_c f_a db */
exchange->pre_dzeta=-0.5*f_a*f_c*db;
/* energy contribution */
- moldyn->energy+=0.5*f_c*b*f_a;
+ energy=0.5*f_c*(b*f_a+f_r);
+ moldyn->energy+=energy;
+ ai->e+=energy;
/* reset k counter for second k loop */
exchange->kcount=0;
}
#endif
- /* virial */
- //virial_calc(ai,&force,&dist_ij);
-
/* derivative wrt j */
v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
#endif
/* virial */
- //virial_calc(aj,&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 rij = - drj rij
+ 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);
#endif
/* virial */
- virial_calc(ak,&force,&dist_ik);
+ v3_scale(&force,&force,-1.0);
+ virial_calc(ai,&force,&dist_ik);
/* increase k counter */
exchange->kcount++;
return 0;
}
+
+int tersoff_mult_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
+
+ t_tersoff_mult_params *params;
+ t_3dvec dist;
+ double d;
+ u8 brand;
+
+ v3_sub(&dist,&(aj->r),&(ai->r));
+ if(bc) check_per_bound(moldyn,&dist);
+ d=v3_absolute_square(&dist);
+
+ params=moldyn->pot_params;
+ brand=ai->brand;
+
+ if(brand==aj->brand) {
+ if(d<=params->S2[brand])
+ return TRUE;
+ }
+ else {
+ if(d<=params->S2mixed)
+ return TRUE;
+ }
+
+ return FALSE;
+}
+
projects / physik / posic.git / blobdiff