X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Falbe.h;h=15386e76e5392f997e26e7e2639108cc24a985a6;hb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;hp=09b96b17844f50f2c5f895d8f3d0c3041ab68276;hpb=2346d076f3d0955fb3a7bfb47f2b17b9eae6dd5b;p=physik%2Fposic.git

diff --git a/potentials/albe.h b/potentials/albe.h
index 09b96b1..15386e7 100644
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -75,12 +75,57 @@ typedef struct s_albe_mult_params {
 } 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);
 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);
+
+/* 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
 
 #endif