-/*
- *
- * potential parameter structures
- *
- */
-
-/*
- * harmonic oscillator potential parameter structure
- */
-
-typedef struct s_ho_params {
- double spring_constant;
- double equilibrium_distance;
-} t_ho_params;
-
-/*
- * lennard jones potential parameter structure
- */
-
-typedef struct s_lj_params {
- double sigma6;
- double sigma12;
- double epsilon4;
- double uc;
-} t_lj_params;
-
-/*
- * tersoff
- */
-
-/* tersoff exchange structure to exchange 2bp and 3bp calculated values */
-typedef struct s_tersoff_exchange {
- double f_c,df_c;
- double f_a,df_a;
-
- t_3dvec dist_ij;
- double d_ij2;
- double d_ij;
-
- double chi;
-
- double *beta_i;
- double *beta_j;
- double *n_i;
- double *n_j;
- double *c_i;
- double *c_j;
- double *d_i;
- double *d_j;
- double *h_i;
- double *h_j;
-
- double ci2;
- double cj2;
- double di2;
- double dj2;
- double ci2di2;
- double cj2dj2;
- double betaini;
- double betajnj;
-
- u8 run3bp;
- u8 run2bp_post;
- u8 d_ij_between_rs;
-
- double zeta_ij;
- double zeta_ji;
- t_3dvec dzeta_ij;
- t_3dvec dzeta_ji;
-} t_tersoff_exchange;
-
-/* tersoff mult (2!) potential parameters */
-typedef struct s_tersoff_mult_params {
- double S[2]; /* tersoff cutoff radii */
- double S2[2]; /* tersoff cutoff radii squared */
- double R[2]; /* tersoff cutoff radii */
- double Smixed; /* mixed S radius */
- double S2mixed; /* mixed S radius squared */
- 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_mult_params;
-
-
-
-/*
- *
- * defines
- *
- */
-
-#define ONE_THIRD (1.0/3.0)
-