X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.h;fp=potentials%2Falbe.h;h=96876557f379d1b4e5bbb69793a691ac1b2676cb;hp=89cdae28dfd0acc4ad2d27d3b158582f8b86bfca;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=98df942a2412e6ace72ae221f2e967f24bba7108

diff --git a/potentials/albe.h b/potentials/albe.h
index 89cdae2..9687655 100644
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -8,39 +8,36 @@
 #ifndef ALBE_H
 #define ALBE_H
 
-#define ALBE_MAXN	16*27
+#define ALBE_MAXN	(4*27)
 
 /* 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 */
@@ -65,10 +62,12 @@ typedef struct s_albe_mult_params {
 	double gamma[2];
 	double gamma_m;
 	double c[2];
+	double c2[2];
 	double c_mixed;
 	double c2[2];
 	double c2_mixed;
 	double d[2];
+	double d2[2];
 	double d_mixed;
 	double d2[2];
 	double d2_mixed;