/*
- * albe.h - albe potential header file
+ * albe_orig.h - albe potential header file
*
* author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
*
*/
-#ifndef ALBE_H
-#define ALBE_H
+#ifndef ALBE_ORIG_H
+#define ALBE_ORIG_H
-#define ALBE_MAXN 16*27
+/* albe constants */
+#include "albe.h"
+
+#define ALBE_ORIG_MAXN 16*27
/* albe exchange type */
-typedef struct s_albe_exchange {
+typedef struct s_albe_orig_exchange {
t_3dvec dist_ij;
double d_ij2;
double d_ij;
- t_3dvec dist_ik[ALBE_MAXN];
- double d_ik2[ALBE_MAXN];
- double d_ik[ALBE_MAXN];
+ t_3dvec dist_ik[ALBE_ORIG_MAXN];
+ double d_ik2[ALBE_ORIG_MAXN];
+ double d_ik[ALBE_ORIG_MAXN];
- double f_c_ik[ALBE_MAXN];
- double df_c_ik[ALBE_MAXN];
+ double f_c_ik[ALBE_ORIG_MAXN];
+ double df_c_ik[ALBE_ORIG_MAXN];
- double g[ALBE_MAXN];
- double dg[ALBE_MAXN];
- double cos_theta[ALBE_MAXN];
+ double g[ALBE_ORIG_MAXN];
+ double dg[ALBE_ORIG_MAXN];
+ double cos_theta[ALBE_ORIG_MAXN];
double *gamma_i;
double *c_i;
double *d_i;
double *h_i;
- double ci2;
- double di2;
- double ci2di2;
+ double *ci2;
+ double *di2;
+ double *ci2di2;
double zeta_ij;
double pre_dzeta;
int kcount;
-} t_albe_exchange;
+} t_albe_orig_exchange;
/* albe mult (2!) potential parameters */
-typedef struct s_albe_mult_params {
+typedef struct s_albe_orig_mult_params {
double S[2]; /* albe cutoff radii */
double S2[2]; /* albe cutoff radii squared */
double R[2]; /* albe cutoff radii */
double gamma[2];
double gamma_m;
double c[2];
+ double c2[2];
double c_mixed;
+ double c2_m;
double d[2];
+ double d2[2];
double d_mixed;
+ double d2_m;
double h[2];
double h_mixed;
+ double c2d2[2];
+ double c2d2_m;
- t_albe_exchange exchange; /* exchange between 2bp and 3bp calc */
-} t_albe_mult_params;
+ t_albe_orig_exchange exchange; /* exchange between 2bp and 3bp calc */
+} t_albe_orig_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_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc);
+int albe_orig_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2);
+int albe_orig_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_orig_mult_3bp_k1(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_orig_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int albe_orig_mult_3bp_k2(t_moldyn *moldyn,
+ t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int albe_orig_mult_check_2b_bond(t_moldyn *moldyn,
+ t_atom *itom,t_atom *jtom,u8 bc);
/* albe potential parameter defines */
-
-// silicon
-#define ALBE_R_SI (2.82-0.14)
-#define ALBE_S_SI (2.82+0.14)
-#define ALBE_A_SI (3.24*EV/0.842)
-#define ALBE_B_SI (-1.842*3.24*EV/0.842)
-#define ALBE_R0_SI 2.232
-#define ALBE_LAMBDA_SI (1.4761*sqrt(2.0*1.842))
-#define ALBE_MU_SI (1.4761*sqrt(2.0/1.842))
-#define ALBE_GAMMA_SI 0.114354
-#define ALBE_C_SI 2.00494
-#define ALBE_D_SI 0.81472
-#define ALBE_H_SI 0.259
-#define ALBE_LC_SI 5.429
-
-// carbon
-#define ALBE_R_C (2.00-0.15)
-#define ALBE_S_C (2.00+0.15)
-#define ALBE_A_C (6.00*EV/1.167)
-#define ALBE_B_C (-2.167*6.00*EV/1.167)
-#define ALBE_R0_C 1.4276
-#define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167))
-#define ALBE_MU_C (2.0099*sqrt(2.0/2.167))
-#define ALBE_GAMMA_C 0.11233
-#define ALBE_C_C 181.910
-#define ALBE_D_C 6.28433
-#define ALBE_H_C 0.5556
-#define ALBE_LC_C 3.566
-
-// mixed: silicon carbide
-#define ALBE_R_SIC (2.40-0.20)
-#define ALBE_S_SIC (2.40+0.20)
-#define ALBE_A_SIC (4.36*EV/0.847)
-#define ALBE_B_SIC (-1.847*4.36*EV/0.847)
-#define ALBE_R0_SIC 1.79
-#define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847))
-#define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847))
-#define ALBE_GAMMA_SIC 0.011877
-#define ALBE_C_SIC 273987
-#define ALBE_D_SIC 180.314
-#define ALBE_H_SIC 0.68
-#define ALBE_LC_SIC 4.359
+// -> albe.h
#endif