#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
-#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
-#define ATOM_ATTR_2BP 0x20 /* pair potential */
-#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
+#define ATOM_ATTR_2BP 0x20 /* pair potential */
+#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
/* cell lists */
typedef struct s_linkcell {
int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
void *pot1b_params;
int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+ void (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,
+ u8 bc);
void *pot2b_params;
int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
u8 bck);
double chi;
- double *B;
- double *mu;
-
double *beta;
double *n;
double *c;
double d2;
double c2d2;
double betan;
+ double n_betan;
u8 run3bp;
+
+ t_3dvec db_ij;
+ double sum1_3bp;
+ double sum2_3bp;
} t_tersoff_exchange;
/* tersoff multi (2!) potential parameters */
#define TM_BETA_SI 1.1000e-6
#define TM_N_SI 0.78734
#define TM_C_SI 1.0039e5
-#define TM_D_SI 1.62170
+#define TM_D_SI 16.217
#define TM_H_SI (-0.59825)
#define TM_R_C 1.8e-10 /* m */
typedef int (*pf_func1b)(t_moldyn *,t_atom *ai);
typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8 bc);
+typedef int (*pf_func2b_post)(t_moldyn *,t_atom *,t_atom *,u8 bc);
typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8 bc);
int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
+int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params);
int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
int tersoff_mult_complete_params(t_tersoff_mult_params *p);
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_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
#endif