X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Ftersoff.h;h=2e4f2429a17494319d18bbef95830fcb1ffce540;hb=e6ca71aa985ab3c6885784e0cd1b8141672902fb;hp=a04ed0246c15eee1d531b7b23ccd95d1ed4ed90a;hpb=e333d9448b383cd3977f3919b6a1283a1e5e40e8;p=physik%2Fposic.git

diff --git a/potentials/tersoff.h b/potentials/tersoff.h
index a04ed02..2e4f242 100644
--- a/potentials/tersoff.h
+++ b/potentials/tersoff.h
@@ -8,45 +8,30 @@
 #ifndef TERSOFF_H
 #define TERSOFF_H
 
+#define TERSOFF_MAXN	16*27
+
 /* tersoff exchange type */
 typedef struct s_tersoff_echange {
-	double f_c,df_c;
-	double f_a,df_a;
 
 	t_3dvec dist_ij;
 	double d_ij2;
 	double d_ij;
 
-	double chi;
+	t_3dvec dist_ik[TERSOFF_MAXN];
+	double d_ik2[TERSOFF_MAXN];
+	double d_ik[TERSOFF_MAXN];
+
+	double f_c_ik[TERSOFF_MAXN];
+	double df_c_ik[TERSOFF_MAXN];
 
-	double *beta_i;
-	double *beta_j;
-	double *n_i;
-	double *n_j;
-	double *c_i;
-	double *c_j;
-	double *d_i;
-	double *d_j;
-	double *h_i;
-	double *h_j;
-
-	double ci2;
-	double cj2;
-	double di2;
-	double dj2;
-	double ci2di2;
-	double cj2dj2;
-	double betaini;
-	double betajnj;
-
-	u8 run3bp;
-	u8 run2bp_post;
-	u8 d_ij_between_rs;
+	double g[TERSOFF_MAXN];
+	double dg[TERSOFF_MAXN];
+	double cos_theta[TERSOFF_MAXN];
 
 	double zeta_ij;
-	double zeta_ji;
-	t_3dvec dzeta_ij;
-	t_3dvec dzeta_ji;
+	double pre_dzeta;
+
+	int kcount;
 } t_tersoff_exchange;
 
 /* tersoff mult (2!) potential parameters */
@@ -74,14 +59,56 @@ 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_post_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);
+int tersoff_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_3bp_k1(t_moldyn *moldyn,
+                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+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