first sic tests

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

diff --git a/potentials/tersoff_orig.c b/potentials/tersoff_orig.c
index 69b67ac..431cfeb 100644 (file)
--- a/potentials/tersoff_orig.c
+++ b/potentials/tersoff_orig.c
@@ -629,7 +629,7 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
                v3_sub(&temp1,&temp1,&temp2); /* there is a minus! */
                v3_scale(&temp1,&temp1,-2.0*frac*h_cos/d2_h_cos2); /* dg */
 
-               /* store dg in temp2 and use it for dVjk later */
+               /* store dg for use in dV_jk */
                v3_copy(&temp2,&temp1);
 
                /* f_c_jk + {d,}zeta contribution (df_c_jk = 0) */
@@ -670,8 +670,19 @@ int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc) {
                        // dzeta_jk is simply dg, which is stored in temp2
                }
                /* betajnj * zeta_jk ^ nj-1 */
+printf("FATAL db_jk calc!\n");
+printf("(z1 + z2 + z3 ...)^n != z1^n + z2^n + z3^n + ...\n");
+printf("st00pid me => tersoff_orig is obsolete!\n");
                tmp=exchange->betajnj*pow(zeta,(n-1.0));
                tmp=-chi/2.0*pow((1+tmp*zeta),(-1.0/(2.0*n)-1))*tmp;
+#ifdef DEBUG
+       if((ai->tag==0)&(aj->tag==864)) { // &(ak->tag==23)) {
+       printf("\n\n");
+       printf("db: ni zeta = %f %f\n",
+              n,zeta);
+       printf("\n\n");
+       }
+#endif
                v3_scale(&temp2,&temp2,tmp*B*exp(-mu*d_jk)*f_c_jk*0.5);
                v3_add(&(ai->f),&(ai->f),&temp2); /* -1 skipped in f_a calc ^ */
                                                  /* scaled with 0.5 ^ */