into the tersoff potential

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 63dd14f..2d4b563 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -254,6 +254,7 @@ typedef struct s_tersoff_mult_params {
 
 #define K_BOLTZMANN            1.3807e-27                      /* Nm/K */
 #define AMU                    1.660540e-27                    /* kg */
+#define EV                     1.60217733e-19                  /* Nm */
 
 #define FCC                    0x01
 #define DIAMOND                        0x02
@@ -267,6 +268,32 @@ typedef struct s_tersoff_mult_params {
 #define LJ_SIGMA_SI            ((0.25*sqrt(3.0)*LC_SI)/1.122462)       /* m */
 #define LJ_EPSILON_SI          (2.1678*1.60e-19)                       /* Nm */
 
+#define TM_R_SI                        2.7e-10                         /* m */
+#define TM_S_SI                        3.0e-10                         /* m */
+#define TM_A_SI                        (1830.8*EV)                     /* Nm */
+#define TM_B_SI                        (471.18*EV)                     /* Nm */
+#define TM_LAMBDA_SI           2.4799e10                       /* 1/m */
+#define TM_MU_SI               1.7322e10                       /* 1/m */
+#define TM_BETA_SI             1.1000e-6
+#define TM_N_SI                        0.78734
+#define TM_C_SI                        1.0039e5
+#define TM_D_SI                        1.62170
+#define TM_H_SI                        (-0.59825)
+
+#define TM_R_C                 1.8e-10                         /* m */
+#define TM_S_C                 2.1e-10                         /* m */
+#define TM_A_C                 (1393.6*EV)                     /* Nm */
+#define TM_B_C                 (346.7*EV)                      /* Nm */
+#define TM_LAMBDA_C            3.4879e10                       /* 1/m */
+#define TM_MU_C                        2.2119e10                       /* 1/m */
+#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)
+
+#define TM_CHI_SIC             0.9776
+
 
 /*
  *
@@ -325,6 +352,7 @@ int potential_force_calc(t_moldyn *moldyn);
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
 int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_complete_params(t_tersoff_mult_params *p);
 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(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);