X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.c;h=ddfb3c6c707de47598d4f428f51167158cb7ff1f;hb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;hp=bab0e27ce156f74c8d1a8771980ee69a0d00e7bb;hpb=f828bb665c033d828c520c68a98abdb6fa63a83a;p=physik%2Fposic.git diff --git a/potentials/albe.c b/potentials/albe.c index bab0e27..ddfb3c6 100644 --- a/potentials/albe.c +++ b/potentials/albe.c @@ -20,14 +20,78 @@ #include "albe.h" /* create mixed terms from parameters and set them */ -int albe_mult_complete_params(t_albe_mult_params *p) { +int albe_mult_set_params(t_moldyn *moldyn,int element1,int element2) { - printf("[moldyn] albe parameter completion\n"); + t_albe_mult_params *p; + + /* alloc mem for potential parameters */ + moldyn->pot_params=malloc(sizeof(t_albe_mult_params)); + if(moldyn->pot_params==NULL) { + perror("[albe] pot params alloc"); + return -1; + } + + /* these are now albe parameters */ + p=moldyn->pot_params; + + // only 1 combination by now :p + switch(element1) { + case SI: + /* type: silicon */ + p->S[0]=ALBE_S_SI; + p->R[0]=ALBE_R_SI; + p->A[0]=ALBE_A_SI; + p->B[0]=ALBE_B_SI; + p->r0[0]=ALBE_R0_SI; + p->lambda[0]=ALBE_LAMBDA_SI; + p->mu[0]=ALBE_MU_SI; + p->gamma[0]=ALBE_GAMMA_SI; + p->c[0]=ALBE_C_SI; + p->d[0]=ALBE_D_SI; + p->h[0]=ALBE_H_SI; + switch(element2) { + case C: + /* type: carbon */ + p->S[1]=ALBE_S_C; + p->R[1]=ALBE_R_C; + p->A[1]=ALBE_A_C; + p->B[1]=ALBE_B_C; + p->r0[1]=ALBE_R0_C; + p->lambda[1]=ALBE_LAMBDA_C; + p->mu[1]=ALBE_MU_C; + p->gamma[1]=ALBE_GAMMA_C; + p->c[1]=ALBE_C_C; + p->d[1]=ALBE_D_C; + p->h[1]=ALBE_H_C; + /* mixed type: silicon carbide */ + p->Smixed=ALBE_S_SIC; + p->Rmixed=ALBE_R_SIC; + p->Amixed=ALBE_A_SIC; + p->Bmixed=ALBE_B_SIC; + p->r0_mixed=ALBE_R0_SIC; + p->lambda_m=ALBE_LAMBDA_SIC; + p->mu_m=ALBE_MU_SIC; + p->gamma_m=ALBE_GAMMA_SIC; + p->c_mixed=ALBE_C_SIC; + p->d_mixed=ALBE_D_SIC; + p->h_mixed=ALBE_H_SIC; + break; + default: + printf("[albe] WARNING: element2\n"); + return -1; + } + break; + default: + printf("[albe] WARNING: element1\n"); + return -1; + } + + printf("[albe] parameter completion\n"); p->S2[0]=p->S[0]*p->S[0]; p->S2[1]=p->S[1]*p->S[1]; p->S2mixed=p->Smixed*p->Smixed; - printf("[moldyn] albe mult parameter info:\n"); + printf("[albe] 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); @@ -275,11 +339,17 @@ int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) { db=-0.5*b/(1.0+exchange->zeta_ij); } - /* force contribution */ - scale=-0.5*(f_c*(df_r-b*df_a)+df_c*(f_r-b*f_a)); + /* force contribution for atom i */ + 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 + + /* force contribution for atom j */ + v3_scale(&force,&force,-1.0); // dri rij = - drj rij + v3_add(&(aj->f),&(aj->f),&force); + + /* virial */ + virial_calc(aj,&force,&(exchange->dist_ij)); #ifdef DEBUG if(moldyn->time>DSTART&&moldyn->timetime>DSTART&&moldyn->timedist_ij)); - /* 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; @@ -329,7 +396,7 @@ 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; @@ -375,7 +442,7 @@ 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); @@ -383,37 +450,11 @@ 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(moldyn->time>DSTART&&moldyn->timeatom[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 i: %f %f %f\n",ai->f.x,ai->f.y,ai->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); - /* derivative wrt j */ v3_scale(&force,&dcosdrj,fcdg*pre_dzeta); @@ -432,8 +473,11 @@ if(moldyn->time>DSTART&&moldyn->timef),&(ai->f),&force); + + /* virial */ virial_calc(ai,&force,&dist_ij); /* derivative wrt k */ @@ -457,8 +501,11 @@ if(moldyn->time>DSTART&&moldyn->timef),&(ai->f),&force); + + /* virial */ virial_calc(ai,&force,&dist_ik); /* increase k counter */ @@ -467,3 +514,29 @@ if(moldyn->time>DSTART&&moldyn->timer),&(itom->r)); + if(bc) check_per_bound(moldyn,&dist); + d=v3_absolute_square(&dist); + + params=moldyn->pot_params; + brand=itom->brand; + + if(brand==jtom->brand) { + if(d<=params->S2[brand]) + return TRUE; + } + else { + if(d<=params->S2mixed) + return TRUE; + } + + return FALSE; +}