2 * albe.h - albe potential header file
4 * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
11 #define ALBE_MAXN 16*27
13 /* albe exchange type */
14 typedef struct s_albe_exchange {
20 t_3dvec dist_ik[ALBE_MAXN];
21 double d_ik2[ALBE_MAXN];
22 double d_ik[ALBE_MAXN];
24 double f_c_ik[ALBE_MAXN];
25 double df_c_ik[ALBE_MAXN];
29 double cos_theta[ALBE_MAXN];
46 /* albe mult (2!) potential parameters */
47 typedef struct s_albe_mult_params {
48 double S[2]; /* albe cutoff radii */
49 double S2[2]; /* albe cutoff radii squared */
50 double R[2]; /* albe cutoff radii */
51 double Smixed; /* mixed S radius */
52 double S2mixed; /* mixed S radius squared */
53 double Rmixed; /* mixed R radius */
54 double A[2]; /* factor of albe attractive part */
55 double B[2]; /* factor of albe repulsive part */
56 double r0[2]; /* r_0 */
57 double Amixed; /* mixed A factor */
58 double Bmixed; /* mixed B factor */
59 double r0_mixed; /* mixed r_0 */
60 double lambda[2]; /* albe lambda */
61 double lambda_m; /* mixed lambda */
62 double mu[2]; /* albe mu */
63 double mu_m; /* mixed mu */
74 t_albe_exchange exchange; /* exchange between 2bp and 3bp calc */
77 /* function prototypes */
78 int albe_mult_set_params(t_moldyn *moldyn,int element1,int elemnt2);
79 int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
80 int albe_mult_3bp_k1(t_moldyn *moldyn,
81 t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
82 int albe_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
83 int albe_mult_3bp_k2(t_moldyn *moldyn,
84 t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
85 int albe_mult_check_2b_bond(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,u8 bc);
87 /* albe potential parameter defines */
90 #define ALBE_R_SI (2.82-0.14)
91 #define ALBE_S_SI (2.82+0.14)
92 #define ALBE_A_SI (3.24*EV/0.842)
93 #define ALBE_B_SI (-1.842*3.24*EV/0.842)
94 #define ALBE_R0_SI 2.232
95 #define ALBE_LAMBDA_SI (1.4761*sqrt(2.0*1.842))
96 #define ALBE_MU_SI (1.4761*sqrt(2.0/1.842))
97 #define ALBE_GAMMA_SI 0.114354
98 #define ALBE_C_SI 2.00494
99 #define ALBE_D_SI 0.81472
100 #define ALBE_H_SI 0.259
101 #define ALBE_LC_SI 5.429
104 #define ALBE_R_C (2.00-0.15)
105 #define ALBE_S_C (2.00+0.15)
106 #define ALBE_A_C (6.00*EV/1.167)
107 #define ALBE_B_C (-2.167*6.00*EV/1.167)
108 #define ALBE_R0_C 1.4276
109 #define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167))
110 #define ALBE_MU_C (2.0099*sqrt(2.0/2.167))
111 #define ALBE_GAMMA_C 0.11233
112 #define ALBE_C_C 181.910
113 #define ALBE_D_C 6.28433
114 #define ALBE_H_C 0.5556
115 #define ALBE_LC_C 3.566
117 // mixed: silicon carbide
118 #define ALBE_R_SIC (2.40-0.20)
119 #define ALBE_S_SIC (2.40+0.20)
120 #define ALBE_A_SIC (4.36*EV/0.847)
121 #define ALBE_B_SIC (-1.847*4.36*EV/0.847)
122 #define ALBE_R0_SIC 1.79
123 #define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847))
124 #define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847))
125 #define ALBE_GAMMA_SIC 0.011877
126 #define ALBE_C_SIC 273987
127 #define ALBE_D_SIC 180.314
128 #define ALBE_H_SIC 0.68
129 #define ALBE_LC_SIC 4.359