X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.h;h=14d7af6f7c2428f1f0e0e63955554ac249c40362;hb=bceac31a950f994d999fd7cdf9d4e80e52ef8ed8;hp=09b96b17844f50f2c5f895d8f3d0c3041ab68276;hpb=92ef07d77a4c879527180224acea73a3f6564497;p=physik%2Fposic.git

diff --git a/potentials/albe.h b/potentials/albe.h
index 09b96b1..14d7af6 100644
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -66,21 +66,72 @@ typedef struct s_albe_mult_params {
 	double gamma_m;
 	double c[2];
 	double c_mixed;
+	double c2[2];
+	double c2_mixed;
 	double d[2];
 	double d_mixed;
+	double d2[2];
+	double d2_mixed;
 	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;
 
 /* function prototypes */
-int albe_mult_complete_params(t_albe_mult_params *p);
+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);
+                     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);
+                     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);
+
+/* 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		0.814719
+#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/1.1671419)
+#define ALBE_B_C		(-2.1671419*6.00*EV/1.1671419)
+#define ALBE_R0_C		1.4276442
+#define ALBE_LAMBDA_C		(2.0099457*sqrt(2.0*2.1671419))
+#define ALBE_MU_C		(2.0099457*sqrt(2.0/2.1671419))
+#define ALBE_GAMMA_C		0.1123327
+#define ALBE_C_C		181.9100526
+#define ALBE_D_C		6.2843249
+#define ALBE_H_C		0.5556181
+#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/0.8474739)
+#define ALBE_B_SIC		(-1.8474739*4.36*EV/0.8474739)
+#define ALBE_R0_SIC		1.79
+#define ALBE_LAMBDA_SIC		(1.6990751*sqrt(2.0*1.8474739))
+#define ALBE_MU_SIC		(1.6990751*sqrt(2.0/1.8474739))
+#define ALBE_GAMMA_SIC		0.0118769
+#define ALBE_C_SIC		273986.61
+#define ALBE_D_SIC		180.31411
+#define ALBE_H_SIC		0.68
+#define ALBE_LC_SIC		4.359
 
 #endif