double epsilon4;
} t_lj_params;
-typedef struct s_tersoff_params {
+/* tersoff exchange structure to exchange 2bp and 3bp calculated values */
+
+typedef struct s_tersoff_exchange {
+ double f_c,df_c;
+
+ t_3dvec dist_ij;
+ double d_ij;
+ double d_ij2;
+
+ double chi;
+
+ double *B;
+ double *mu;
+
+ double *beta;
+ double *n;
+ double *c;
+ double *d;
+ double *h;
+
+ double c2;
+ double d2;
+ double c2d2;
+
+ u8 run3bp;
+} t_tersoff_exchange;
+
+/* tersoff multi (2!) potential parameters */
+
+typedef struct s_tersoff_mult_params {
double S[2]; /* tersoff cutoff radii */
double R[2]; /* tersoff cutoff radii */
- double Smixed /* mixed S radius */
- double Rmixed /* mixed R radius */
-
- double l_1,l_2;
- double m_1,m_2;
- double a_1,a_2;
- double b_1,b_2;
- double r_1,r_2;
- double s_1,s_2;
+ double Smixed; /* mixed S radius */
+ double Rmixed; /* mixed R radius */
+ double A[2]; /* factor of tersoff attractive part */
+ double B[2]; /* factor of tersoff repulsive part */
+ double Amixed; /* mixed A factor */
+ double Bmixed; /* mixed B factor */
+ double lambda[2]; /* tersoff lambda */
+ double lambda_m; /* mixed lambda */
+ double mu[2]; /* tersoff mu */
+ double mu_m; /* mixed mu */
+
+ double chi;
+
+ double beta[2];
+ double n[2];
+ double c[2];
+ double d[2];
+ double h[2];
+
+ t_tersoff_exchange exchange; /* exchange between 2bp and 3bp calc */
} t_tersoff_params;
/*