X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.h;h=2e4f2429a17494319d18bbef95830fcb1ffce540;hb=0d2f9a11030dff3583104dac5d4dcb9f040a1327;hp=a23503a0ed9693859a10631ba4ba3b6077a829be;hpb=bbc759243283faace6edb73684f963d25c820e6b;p=physik%2Fposic.git

diff --git a/potentials/tersoff.h b/potentials/tersoff.h
index a23503a..2e4f242 100644
--- 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,