Merge branch 'leadoff'

[physik/posic.git] / potentials / albe.h

diff --git a/potentials/albe.h b/potentials/albe.h
index 89cdae2..9687655 100644 (file)
--- 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;