fixed bond analyze, introduced more comfortable set potential function,

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

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 953b839..b83bfd6 100644 (file)
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -20,9 +20,70 @@
 #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;
+
+       /* 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 +94,7 @@ 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);