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nearly finished 3bp tersoff routine (2bp post needs to be done after
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
32025fd
..
d62ec47
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-183,23
+183,34
@@
typedef struct s_tersoff_exchange {
double chi;
double chi;
- double *beta;
- double *n;
- double *c;
- double *d;
- double *h;
-
- double c2;
- double d2;
- double c2d2;
- double betan;
- double n_betan;
+ 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 run3bp;
u8 run2bp_post;
+ u8 d_ij_between_rs;
- t_3dvec db_ij;
- double zeta;
+ double zeta_ij;
+ double zeta_ji;
+ t_3dvec dzeta_ij;
+ t_3dvec dzeta_ji;
} t_tersoff_exchange;
/* tersoff multi (2!) potential parameters */
} t_tersoff_exchange;
/* tersoff multi (2!) potential parameters */