removed tersoff 1bp function, added PDEBUG define, check per bound with boundary...

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

diff --git a/potentials/tersoff.h b/potentials/tersoff.h
index 52e848f..2e4f242 100644 (file)
--- a/potentials/tersoff.h
+++ b/potentials/tersoff.h
@@ -28,17 +28,6 @@ typedef struct s_tersoff_echange {
        double dg[TERSOFF_MAXN];
        double cos_theta[TERSOFF_MAXN];
 
-       double *beta_i;
-       double *n_i;
-       double *c_i;
-       double *d_i;
-       double *h_i;
-
-       double ci2;
-       double di2;
-       double ci2di2;
-       double betaini;
-
        double zeta_ij;
        double pre_dzeta;
 
@@ -70,12 +59,17 @@ typedef struct s_tersoff_mult_params {
        double d[2];
        double h[2];
 
+       double ci2[2];
+       double di2[2];
+       double ci2di2[2];
+       double betaini[2];
+
        t_tersoff_exchange exchange;    /* exchange between 2bp and 3bp calc */
 } t_tersoff_mult_params;
 
 /* function prototypes */
-int tersoff_mult_complete_params(t_tersoff_mult_params *p);
-int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
+int tersoff_mult_set_params(t_moldyn *moldyn,int element1,int element2);
+//int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp_k1(t_moldyn *moldyn,
@@ -83,5 +77,38 @@ int tersoff_mult_3bp_k1(t_moldyn *moldyn,
 int tersoff_mult_3bp_j2(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp_k2(t_moldyn *moldyn,
                         t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int tersoff_mult_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+
+/* tersoff potential paramter defines */
+
+// silicon
+#define TM_R_SI                        2.7                             /* A */
+#define TM_S_SI                        3.0                             /* A */
+#define TM_A_SI                        (1830.8*EV)                     /* NA */
+#define TM_B_SI                        (471.18*EV)                     /* NA */
+#define TM_LAMBDA_SI           2.4799                          /* 1/A */
+#define TM_MU_SI               1.7322                          /* 1/A */
+#define TM_BETA_SI             1.1000e-6
+#define TM_N_SI                        0.78734
+#define TM_C_SI                        1.0039e5
+#define TM_D_SI                        16.217
+#define TM_H_SI                        -0.59825
+
+// carbon
+#define TM_R_C                 1.8                             /* A */
+#define TM_S_C                 2.1                             /* A */
+#define TM_A_C                 (1393.6*EV)                     /* NA */
+#define TM_B_C                 (346.7*EV)                      /* NA */
+#define TM_LAMBDA_C            3.4879                          /* 1/A */
+#define TM_MU_C                        2.2119                          /* 1/A */
+#define TM_BETA_C              1.5724e-7
+#define TM_N_C                 0.72751
+#define TM_C_C                 3.8049e4
+#define TM_D_C                 4.384
+#define TM_H_C                 -0.57058
+
+// mixed: silicon carbide
+#define TM_CHI_SIC             0.9776
+#define TM_LC_SIC              4.32                            /* A */
 
 #endif