create_lattice fixes, still virial probs ...

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 0dbc1f9..3c53a86 100644 (file)
--- 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);