fixed bond analyze, introduced more comfortable set potential function,

[physik/posic.git] / potentials / albe.h

diff --git a/potentials/albe.h b/potentials/albe.h
index 09b96b1..15386e7 100644 (file)
--- 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