X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.h;h=3c53a8664ad38edb63d62354764210c25d193c00;hb=caa3bc828974c35df2462fde737c31c0a618ee4e;hp=0dbc1f96a91981ef7908297568279f948d497fb7;hpb=c0ddf2bdd8067456f39f6b63fe2261624ebde6b7;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 0dbc1f9..3c53a86 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -313,6 +313,9 @@ typedef struct s_tersoff_mult_params {
 #define TRUE				1
 #define FALSE				0
 
+#define VERBOSE				1
+#define QUIET				0
+
 /*
  *
  * phsical values / constants
@@ -331,7 +334,8 @@ typedef struct s_tersoff_mult_params {
 #define M_SI			28.08553			/* amu */
 
 //#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* A */
-#define LJ_SIGMA_SI		(LC_SI/1.122462)			/* A */
+//#define LJ_SIGMA_SI		(LC_SI/1.122462)			/* A */
+#define LJ_SIGMA_SI		(0.5*sqrt(2.0)*LC_SI/1.122462)			/* A */
 #define LJ_EPSILON_SI		(2.1678*EV)				/* NA */
 
 #define TM_R_SI			(2.7e-10*METER)			/* A */
@@ -428,7 +432,7 @@ t_3dvec get_total_p(t_moldyn *moldyn);
 
 double estimate_time_step(t_moldyn *moldyn,double nn_dist);
 
-int link_cell_init(t_moldyn *moldyn);
+int link_cell_init(t_moldyn *moldyn,u8 vol);
 int link_cell_update(t_moldyn *moldyn);
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
 int link_cell_shutdown(t_moldyn *moldyn);