#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;
+
+ // 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) {
+ 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");
+ 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(" 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);
/* albe 3 body potential function (first k loop) */
int albe_mult_3bp_k1(t_moldyn *moldyn,
- t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
t_albe_mult_params *params;
t_albe_exchange *exchange;
}
#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);
- }
+ 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 */
double d_ij,r0;
unsigned char brand;
double S,R,s_r,arg;
+ double energy;
params=moldyn->pot_params;
exchange=&(params->exchange);
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(ai,&force,&(exchange->dist_ij));
#ifdef DEBUG
- if((ai==&(moldyn->atom[0]))|(aj==&(moldyn->atom[0]))) {
+ 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]))
- 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),
+ 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);
+ printf(" %f %f %f\n",exchange->zeta_ij,.0,.0);
}
#endif
- /* virial */
- virial_calc(ai,&force,&(exchange->dist_ij));
-
- /* dzeta prefactor = - 0.5 f_c f_a db */
- exchange->pre_dzeta=-0.5*f_a*f_c*db;
+ /* 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 */
- moldyn->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;
/* reset k counter for second k loop */
exchange->kcount=0;
/* albe 3 body potential function (second k loop) */
int albe_mult_3bp_k2(t_moldyn *moldyn,
- t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
t_albe_mult_params *params;
t_albe_exchange *exchange;
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;
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);
+ 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);
+ 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);
- 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(ai==&(moldyn->atom[0])) {
- 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);
- }
-#endif
-
- /* virial */
- //virial_calc(ai,&force,&dist_ij);
-
/* derivative wrt j */
v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
v3_add(&(aj->f),&(aj->f),&force);
#ifdef DEBUG
- if(aj==&(moldyn->atom[0])) {
+ 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(" 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 */
- //v3_scale(&force,&force,-1.0);
- //virial_calc(ai,&force,&dist_ij);
+ 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_add(&(ak->f),&(ak->f),&force);
#ifdef DEBUG
- if(ak==&(moldyn->atom[0])) {
+ 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(" 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 */
- //v3_scale(&force,&force,-1.0);
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->kcount++;
return 0;
}
+
+int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc) {
+
+ t_albe_mult_params *params;
+ t_3dvec dist;
+ double d;
+ u8 brand;
+
+ v3_sub(&dist,&(jtom->r),&(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;
+}
projects / physik / posic.git / blobdiff