projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
lj fixes + first lines of tersoff potential
[physik/posic.git]
/
moldyn.h
diff --git
a/moldyn.h
b/moldyn.h
index
3016bc4
..
49ca0b2
100644
(file)
--- a/
moldyn.h
+++ b/
moldyn.h
@@
-89,6
+89,15
@@
typedef struct s_lj_params {
double epsilon4;
} t_lj_params;
double epsilon4;
} t_lj_params;
+typedef struct s_tersoff_params {
+ double l_1,l_2;
+ double m_1,m_2;
+ double a_1,a_2;
+ double b_1,b_2;
+ double r_1,r_2;
+ double s_1,s_2;
+} t_tersoff_params;
+
/*
* defines
*/
/*
* defines
*/
@@
-131,7
+140,7
@@
typedef struct s_lj_params {
#define SI 0x0e
#define LC_SI 0.543105e-9 /* m */
#define M_SI (28.085*AMU) /* kg */
#define SI 0x0e
#define LC_SI 0.543105e-9 /* m */
#define M_SI (28.085*AMU) /* kg */
-#define LJ_SIGMA_SI ((0.2
0
*sqrt(3.0)*LC_SI)/1.122462) /* m */
+#define LJ_SIGMA_SI ((0.2
5
*sqrt(3.0)*LC_SI)/1.122462) /* m */
#define LJ_EPSILON_SI (2.1678*1.60e-19) /* Nm */
/* function prototypes */
#define LJ_EPSILON_SI (2.1678*1.60e-19) /* Nm */
/* function prototypes */