tersoff MAYBE fixed now!

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

diff --git a/potentials/tersoff.c b/potentials/tersoff.c
index 972075d..01364ea 100644 (file)
--- a/potentials/tersoff.c
+++ b/potentials/tersoff.c
@@ -95,6 +95,9 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        double s_r;
        double arg;
 
+       /* use newtons third law */
+       //if(ai<aj) return 0;
+
        params=moldyn->pot_params;
        brand=aj->brand;
        exchange=&(params->exchange);
@@ -119,27 +122,11 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
         *
         */
 
-       /* constants */
-       if(brand==ai->brand) {
-               S=params->S[brand];
+       /* determine cutoff square */
+       if(brand==ai->brand)
                S2=params->S2[brand];
-               R=params->R[brand];
-               A=params->A[brand];
-               B=params->B[brand];
-               lambda=params->lambda[brand];
-               mu=params->mu[brand];
-               exchange->chi=1.0;
-       }
-       else {
-               S=params->Smixed;
+       else
                S2=params->S2mixed;
-               R=params->Rmixed;
-               A=params->Amixed;
-               B=params->Bmixed;
-               lambda=params->lambda_m;
-               mu=params->mu_m;
-               params->exchange.chi=params->chi;
-       }
 
        /* dist_ij, d_ij */
        v3_sub(&dist_ij,&(aj->r),&(ai->r));
@@ -166,12 +153,26 @@ int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
        exchange->d_j=&(params->d[brand]);
        exchange->h_j=&(params->h[brand]);
        if(brand==ai->brand) {
+               S=params->S[brand];
+               R=params->R[brand];
+               A=params->A[brand];
+               B=params->B[brand];
+               lambda=params->lambda[brand];
+               mu=params->mu[brand];
+               exchange->chi=1.0;
                exchange->betajnj=exchange->betaini;
                exchange->cj2=exchange->ci2;
                exchange->dj2=exchange->di2;
                exchange->cj2dj2=exchange->ci2di2;
        }
        else {
+               S=params->Smixed;
+               R=params->Rmixed;
+               A=params->Amixed;
+               B=params->Bmixed;
+               lambda=params->lambda_m;
+               mu=params->mu_m;
+               params->exchange.chi=params->chi;
                exchange->betajnj=pow(*(exchange->beta_j),*(exchange->n_j));
                exchange->cj2=params->c[brand]*params->c[brand];
                exchange->dj2=params->d[brand]*params->d[brand];