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;
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,
int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp_k2(t_moldyn *moldyn,
t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int tersoff_mult_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
/* tersoff potential paramter defines */