X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe_orig.h;h=a52c7b2656e45fd7cfded4973346a1b778da1196;hb=8800ba98083a8e5457b035293999f1c70e780c72;hp=15386e76e5392f997e26e7e2639108cc24a985a6;hpb=2b6a06cdf69b0d8f1dafc0e21b89c6bb4bfc192c;p=physik%2Fposic.git

diff --git a/potentials/albe_orig.h b/potentials/albe_orig.h
index 15386e7..a52c7b2 100644
--- a/potentials/albe_orig.h
+++ b/potentials/albe_orig.h
@@ -1,50 +1,53 @@
 /*
- * 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 */
@@ -65,67 +68,33 @@ typedef struct s_albe_mult_params {
 	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