more tersoff changes, still a mess!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index b2f7522..32025fd 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -48,7 +48,6 @@ typedef struct s_linkcell {
        double x,y,z;           /* the actual cell lengthes */
        t_list *subcell;        /* pointer to the cell lists */
        int dnlc;               /* direct neighbour lists counter */
-       int countn;             /* amount of neighbours */
 } t_linkcell;
 
 #include "visual/visual.h"
@@ -127,6 +126,8 @@ typedef struct s_moldyn {
        u8 status;              /* general moldyn properties */
 
        t_random random;        /* random interface */
+
+       int debug;              /* debugging stuff, ignore */
 } t_moldyn;
 
 #define MOLDYN_STAT_PBX                        0x08    /* periodic boudaries in x */
@@ -179,7 +180,6 @@ typedef struct s_tersoff_exchange {
 
        t_3dvec dist_ij;
        double d_ij;
-       double d_ij2;
 
        double chi;
 
@@ -199,8 +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 */
@@ -261,6 +260,8 @@ typedef struct s_tersoff_mult_params {
 #define TRUE                           1
 #define FALSE                          0
 
+#define ACCEPTABLE_ERROR               1e-15
+
 /*
  *
  * phsical values / constants
@@ -281,7 +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 */