X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=32025fd39a687306a0cb7edb9fb93c7301733937;hb=0acbade9c8d1ed354c333955dc2c5575540a9236;hp=c5fed604ff62dbe2c96ee223c395473666bb04b6;hpb=ade81aa2afb15f22e98ed9595ff303d4fedfe122;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index c5fed60..32025fd 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -180,7 +180,6 @@ typedef struct s_tersoff_exchange {
 
 	t_3dvec dist_ij;
 	double d_ij;
-	double d_ij2;
 
 	double chi;
 
@@ -200,8 +199,7 @@ typedef struct s_tersoff_exchange {
 	u8 run2bp_post;
 
 	t_3dvec db_ij;
-	double sum1_3bp;
-	double sum2_3bp;
+	double zeta;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -284,7 +282,7 @@ 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 */