X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=d62ec47c6fa26841e9e6b1be9cb620badef7679e;hb=8bb8358a7dca3d77f5c504f9da57002d2cf30303;hp=c5fed604ff62dbe2c96ee223c395473666bb04b6;hpb=ade81aa2afb15f22e98ed9595ff303d4fedfe122;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index c5fed60..d62ec47 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -180,28 +180,37 @@ typedef struct s_tersoff_exchange {
 
 	t_3dvec dist_ij;
 	double d_ij;
-	double d_ij2;
 
 	double chi;
 
-	double *beta;
-	double *n;
-	double *c;
-	double *d;
-	double *h;
-
-	double c2;
-	double d2;
-	double c2d2;
-	double betan;
-	double n_betan;
+	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;
 
-	t_3dvec db_ij;
-	double sum1_3bp;
-	double sum2_3bp;
+	double zeta_ij;
+	double zeta_ji;
+	t_3dvec dzeta_ij;
+	t_3dvec dzeta_ji;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -284,7 +293,7 @@ typedef struct s_tersoff_mult_params {
 #define LC_SI			0.543105e-9				/* m */
 #define M_SI			(28.085*AMU)				/* kg */
 #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 LJ_EPSILON_SI		(2.1678*EV)				/* Nm */
 
 #define TM_R_SI			2.7e-10				/* m */
 #define TM_S_SI			3.0e-10				/* m */