/* the atom of the md simulation */
typedef struct s_atom {
+ t_3dvec r_0; /* initial position */
t_3dvec r; /* position */
t_3dvec v; /* velocity */
t_3dvec f; /* force */
t_virial virial; /* virial */
double e; /* site energy */
+ double ekin; /* kinetic energy */
int element; /* number of element in pse */
double mass; /* atom mass */
u8 brand; /* brand id */
/* moldyn main structure */
typedef struct s_moldyn {
+ int argc; /* number of arguments */
+ char **args; /* pointer to arguments */
+
int count; /* total amount of atoms */
double mass; /* total system mass */
t_atom *atom; /* pointer to the atoms */
#define ALBE_R_SI (2.82-0.14)
#define ALBE_S_SI (2.82+0.14)
#define ALBE_A_SI (3.24*EV/0.842)
-#define ALBE_B_SI (1.842*3.24*EV/0.842)
+#define ALBE_B_SI (-1.842*3.24*EV/0.842)
#define ALBE_R0_SI 2.232
#define ALBE_LAMBDA_SI (1.4761*sqrt(2.0*1.842))
#define ALBE_MU_SI (1.4761*sqrt(2.0/1.842))
#define ALBE_R_C (2.00-0.15)
#define ALBE_S_C (2.00+0.15)
#define ALBE_A_C (6.00*EV/1.167)
-#define ALBE_B_C (2.167*6.00*EV/1.167)
+#define ALBE_B_C (-2.167*6.00*EV/1.167)
#define ALBE_R0_C 1.4276
#define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167))
#define ALBE_MU_C (2.0099*sqrt(2.0/2.167))
#define ALBE_LC_C 3.566
#define ALBE_R_SIC (2.40-0.20)
-#define ALBE_S_SIC (2.40+0.10)
+#define ALBE_S_SIC (2.40+0.20)
#define ALBE_A_SIC (4.36*EV/0.847)
-#define ALBE_B_SIC (1.847*4.36*EV/0.847)
+#define ALBE_B_SIC (-1.847*4.36*EV/0.847)
#define ALBE_R0_SIC 1.79
#define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847))
#define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847))
int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
u8 attr,u8 brand,int a,int b,int c,t_3dvec *origin);
+int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
+ t_3dvec *r,t_3dvec *v);
+int del_atom(t_moldyn *moldyn,int tag);
int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin);
-int add_atom(t_moldyn *moldyn,int element,double mass,u8 brand,u8 attr,
- t_3dvec *r,t_3dvec *v);
int destroy_atoms(t_moldyn *moldyn);
int thermal_init(t_moldyn *moldyn,u8 equi_init);