X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.h;h=0e4d4eece731f44decced154116a1e594a769140;hb=959801961cfdd51e080e6500f51647b3397d336c;hp=15386e76e5392f997e26e7e2639108cc24a985a6;hpb=f4f48069107d9e62db9f355f9c86aad8da17abcc;p=physik%2Fposic.git

diff --git a/potentials/albe.h b/potentials/albe.h
index 15386e7..0e4d4ee 100644
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -13,34 +13,31 @@
 /* albe exchange type */
 typedef struct s_albe_exchange {
 
-	t_3dvec dist_ij;
-	double d_ij2;
-	double d_ij;
+	t_3dvec dist[ALBE_MAXN];
+	double d2[ALBE_MAXN];
+	double d[ALBE_MAXN];
 
-	t_3dvec dist_ik[ALBE_MAXN];
-	double d_ik2[ALBE_MAXN];
-	double d_ik[ALBE_MAXN];
+	double f_c[ALBE_MAXN];
+	double df_c[ALBE_MAXN];
 
-	double f_c_ik[ALBE_MAXN];
-	double df_c_ik[ALBE_MAXN];
+	double zeta[ALBE_MAXN];
+	t_3dvec dzeta[ALBE_MAXN][ALBE_MAXN];
 
-	double g[ALBE_MAXN];
-	double dg[ALBE_MAXN];
-	double cos_theta[ALBE_MAXN];
+	u8 skip[ALBE_MAXN];
 
-	double *gamma_i;
-	double *c_i;
-	double *d_i;
-	double *h_i;
+	double *gamma_[ALBE_MAXN];
+	double *c_[ALBE_MAXN];
+	double *d_[ALBE_MAXN];
+	double c2_[ALBE_MAXN];
+	double d2_[ALBE_MAXN];
+	double c2d2_[ALBE_MAXN];
+	double *h_[ALBE_MAXN];
 
-	double ci2;
-	double di2;
-	double ci2di2;
-
-	double zeta_ij;
 	double pre_dzeta;
 
-	int kcount;
+	int jcnt;
+	int j2cnt;
+	int kcnt;
 } t_albe_exchange;
 
 /* albe mult (2!) potential parameters */
@@ -76,12 +73,15 @@ typedef struct s_albe_mult_params {
 
 /* function prototypes */
 int albe_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2);
-int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int albe_mult_3bp_k1(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
-int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-int albe_mult_3bp_k2(t_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_mult_i0(t_moldyn *moldyn,t_atom *ai);
+int albe_mult_i0_j0(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_mult_i0_j0_k0(t_moldyn *moldyn,
+                       t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_mult_i0_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_mult_i0_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_mult_i0_j2_k0(t_moldyn *moldyn,
+                       t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_mult_i0_j3(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc);
 
 /* albe potential parameter defines */