X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.h;fp=potentials%2Ftersoff.h;h=52e848f787b522feb6204c6e4d158bc12d629bbf;hb=0b96eb313c9bfec6272b1f8de0d99c4ce26d1686;hp=a04ed0246c15eee1d531b7b23ccd95d1ed4ed90a;hpb=ea612b88a0588b8f46fafaebf3b37fb46c83c0cf;p=physik%2Fposic.git

diff --git a/potentials/tersoff.h b/potentials/tersoff.h
index a04ed02..52e848f 100644
--- a/potentials/tersoff.h
+++ b/potentials/tersoff.h
@@ -8,45 +8,41 @@
 #ifndef TERSOFF_H
 #define TERSOFF_H
 
+#define TERSOFF_MAXN	16*27
+
 /* tersoff exchange type */
 typedef struct s_tersoff_echange {
-	double f_c,df_c;
-	double f_a,df_a;
 
 	t_3dvec dist_ij;
 	double d_ij2;
 	double d_ij;
 
-	double chi;
+	t_3dvec dist_ik[TERSOFF_MAXN];
+	double d_ik2[TERSOFF_MAXN];
+	double d_ik[TERSOFF_MAXN];
+
+	double f_c_ik[TERSOFF_MAXN];
+	double df_c_ik[TERSOFF_MAXN];
+
+	double g[TERSOFF_MAXN];
+	double dg[TERSOFF_MAXN];
+	double cos_theta[TERSOFF_MAXN];
 
 	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;
+	double pre_dzeta;
+
+	int kcount;
 } t_tersoff_exchange;
 
 /* tersoff mult (2!) potential parameters */
@@ -81,7 +77,11 @@ typedef struct s_tersoff_mult_params {
 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);
+int tersoff_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_3bp_k1(t_moldyn *moldyn,
+                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_3bp_k2(t_moldyn *moldyn,
+                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
 
 #endif