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 *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 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 */