X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=2d4b5634b60c07fc942d1ee9e0eeb9424588c680;hb=dece53fc37f9ebb52b33c9743333c213be2d6f26;hp=63dd14f0d45af67c6b8f9782079626f7ca3cfa63;hpb=180ff86ae35ca0ea6ee857e92e56120e65315d17;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 63dd14f..2d4b563 100644
--- 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);