Merge branch 'leadoff'

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

diff --git a/potentials/tersoff.h b/potentials/tersoff.h
index a23503a..2e4f242 100644 (file)
--- a/potentials/tersoff.h
+++ b/potentials/tersoff.h
@@ -28,17 +28,6 @@ typedef struct s_tersoff_echange {
        double dg[TERSOFF_MAXN];
        double cos_theta[TERSOFF_MAXN];
 
-       double *beta_i;
-       double *n_i;
-       double *c_i;
-       double *d_i;
-       double *h_i;
-
-       double ci2;
-       double di2;
-       double ci2di2;
-       double betaini;
-
        double zeta_ij;
        double pre_dzeta;
 
@@ -70,12 +59,17 @@ typedef struct s_tersoff_mult_params {
        double d[2];
        double h[2];
 
+       double ci2[2];
+       double di2[2];
+       double ci2di2[2];
+       double betaini[2];
+
        t_tersoff_exchange exchange;    /* exchange between 2bp and 3bp calc */
 } t_tersoff_mult_params;
 
 /* function prototypes */
 int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2);
-int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
+//int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp_k1(t_moldyn *moldyn,