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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
#ifndef ALBE_H
#define ALBE_H
-#define ALBE_MAXN
16*27
+#define ALBE_MAXN
(4*27)
/* albe exchange type */
typedef struct s_albe_exchange {
/* albe exchange type */
typedef struct s_albe_exchange {
- t_3dvec dist
_ij
;
- double d
_ij2
;
- double d
_ij
;
+ t_3dvec dist
[ALBE_MAXN]
;
+ double d
2[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;
double pre_dzeta;
- int kcount;
+ int jcnt;
+ int j2cnt;
+ int kcnt;
} t_albe_exchange;
/* albe mult (2!) potential parameters */
} 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 gamma[2];
double gamma_m;
double c[2];
+ double c2[2];
double c_mixed;
double c2[2];
double c2_mixed;
double d[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;
double d_mixed;
double d2[2];
double d2_mixed;