regular checkin of logfile

[physik/posic.git] / potentials / tersoff.c

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 953b839..5039ff7 100644 (file)
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -20,9 +20,76 @@
 #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]);
@@ -33,7 +100,7 @@ int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
        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);
@@ -157,7 +224,8 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 
        /* 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]))) {
@@ -171,7 +239,7 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 #endif
 
        /* virial */
-       virial_calc(ai,&force,&dist_ij);
+       virial_calc(aj,&force,&dist_ij);
 
        /* energy 2bp contribution */
        energy=f_r*f_c;
@@ -417,7 +485,8 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        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]))) {
@@ -434,8 +503,7 @@ int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
 #endif
 
        /* virial */
-       if(aj<ai)
-               virial_calc(ai,&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;
@@ -544,9 +612,6 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
        }
 #endif
 
-       /* virial */
-       //virial_calc(ai,&force,&dist_ij);
-
        /* derivative wrt j */
        v3_scale(&force,&dcosdrj,fcdg*pre_dzeta);
 
@@ -562,9 +627,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
        /* virial */
-       //v3_scale(&force,&force,-1.0);
-       if(aj<ai)
-               virial_calc(ai,&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 rik = - drk rik
@@ -584,9 +648,8 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
 #endif
 
        /* virial */
-       //v3_scale(&force,&force,-1.0);
-       if(aj<ai)
-               virial_calc(ai,&force,&dist_ik);
+       v3_scale(&force,&force,-1.0);
+       virial_calc(ai,&force,&dist_ik);
        
        /* increase k counter */
        exchange->kcount++;     
@@ -594,3 +657,30 @@ int tersoff_mult_3bp_k2(t_moldyn *moldyn,
        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;
+}
+