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"
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 */
t_3dvec dist_ij;
double d_ij;
- double d_ij2;
double chi;
u8 run2bp_post;
t_3dvec db_ij;
- double sum1_3bp;
- double sum2_3bp;
+ double zeta;
} t_tersoff_exchange;
/* tersoff multi (2!) potential parameters */
#define TRUE 1
#define FALSE 0
+#define ACCEPTABLE_ERROR 1e-15
+
/*
*
* phsical values / constants
#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 */