#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
-#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
-#define ATOM_ATTR_2BP 0x20 /* pair potential */
-#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
+#define ATOM_ATTR_2BP 0x20 /* pair potential */
+#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
/* cell lists */
typedef struct s_linkcell {
int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
void *pot1b_params;
int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+ int (*func2b_post)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
void *pot2b_params;
int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
u8 bck);
double cutoff; /* cutoff radius */
double cutoff_square; /* square of the cutoff radius */
+ double nnd; /* nearest neighbour distance (optional) */
- t_linkcell lc; /* linked cell method */
+ t_linkcell lc; /* linked cell list interface */
- double t; /* temperature */
+ double t_ref; /* reference temperature */
+ double t; /* actual temperature */
+
+ double p_ref; /* reference pressure */
+ double p; /* actual pressure */
+
+ /* pressure and temperature control (velocity/volume scaling) */
+ unsigned char pt_scale; /* type of p and t scaling */
+ double t_tc; /* t berendsen control time constant */
+ double p_tc; /* p berendsen control time constant */
/* simulation schedule */
t_moldyn_schedule schedule;
int mfd; /* fd for momentum log */
unsigned int vwrite; /* how often to visualize atom information */
char vfb[64]; /* visualization file name base */
- void *visual; /* pointer (hack!) */
+ //void *visual; /* pointer (hack!) */
unsigned int swrite; /* how often to create a save file */
char sfb[64]; /* visualization file name base */
t_random random; /* random interface */
} t_moldyn;
-#define MOLDYN_LVSTAT_TOTAL_E 0x01
-#define MOLDYN_LVSTAT_TOTAL_M 0x02
-#define MOLDYN_LVSTAT_SAVE 0x04
-#define MOLDYN_LVSTAT_VISUAL 0x08
-#define MOLDYN_LVSTAT_INITIALIZED 0x10
-
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define MOLDYN_STAT_PBY 0x10 /* y */
#define MOLDYN_STAT_PBZ 0x20 /* and z direction */
-#define MOLDYN_1BP 0x00
-#define MOLDYN_2BP 0x01
-#define MOLDYN_3BP 0x02
+#define MOLDYN_1BP 0x00 /* care about single */
+#define MOLDYN_2BP 0x01 /* 2 body */
+#define MOLDYN_3BP 0x02 /* and 3 body particle pots */
+
+#define T_SCALE_BERENDSEN 0x01 /* berendsen t control */
+#define T_SCALE_DIRECT 0x02 /* direct t control */
+#define P_SCALE_BERENDSEN 0x04 /* berendsen p control */
+#define P_SCALE_DIRECT 0x08 /* direct p control */
/*
double chi;
- double *B;
- double *mu;
-
double *beta;
double *n;
double *c;
double d2;
double c2d2;
double betan;
+ double n_betan;
u8 run3bp;
+ u8 run2bp_post;
+
+ t_3dvec db_ij;
+ double sum1_3bp;
+ double sum2_3bp;
} t_tersoff_exchange;
/* tersoff multi (2!) potential parameters */
#define MOLDYN_CUTOFF 1.0e-9
#define MOLDYN_RUNS 1000000
+#define MOLDYN_CRITICAL_EST_TEMP 5.0
+
#define MOLDYN_INTEGRATE_VERLET 0x00
#define MOLDYN_INTEGRATE_DEFAULT MOLDYN_INTEGRATE_VERLET
#define K_BOLTZMANN 1.3807e-27 /* Nm/K */
#define AMU 1.660540e-27 /* kg */
+#define EV 1.60217733e-19 /* Nm */
#define FCC 0x01
#define DIAMOND 0x02
#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 TM_R_SI 2.7e-10 /* m */
+#define TM_S_SI 3.0e-10 /* m */
+#define TM_A_SI (1830.8*EV) /* Nm */
+#define TM_B_SI (471.18*EV) /* Nm */
+#define TM_LAMBDA_SI 2.4799e10 /* 1/m */
+#define TM_MU_SI 1.7322e10 /* 1/m */
+#define TM_BETA_SI 1.1000e-6
+#define TM_N_SI 0.78734
+#define TM_C_SI 1.0039e5
+#define TM_D_SI 16.217
+#define TM_H_SI (-0.59825)
+
+#define TM_R_C 1.8e-10 /* m */
+#define TM_S_C 2.1e-10 /* m */
+#define TM_A_C (1393.6*EV) /* Nm */
+#define TM_B_C (346.7*EV) /* Nm */
+#define TM_LAMBDA_C 3.4879e10 /* 1/m */
+#define TM_MU_C 2.2119e10 /* 1/m */
+#define TM_BETA_C 1.5724e-7
+#define TM_N_C 0.72751
+#define TM_C_C 3.8049e4
+#define TM_D_C 4.384
+#define TM_H_C (-0.57058)
+
+#define TM_CHI_SIC 0.9776
+
/*
*
typedef int (*pf_func1b)(t_moldyn *,t_atom *ai);
typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8 bc);
+typedef int (*pf_func2b_post)(t_moldyn *,t_atom *,t_atom *,u8 bc);
typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8 bc);
int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
int set_int_alg(t_moldyn *moldyn,u8 algo);
int set_cutoff(t_moldyn *moldyn,double cutoff);
-int set_temperature(t_moldyn *moldyn,double t);
+int set_temperature(t_moldyn *moldyn,double t_ref);
+int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
+int set_nn_dist(t_moldyn *moldyn,double dist);
int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
+int set_potential2b_post(t_moldyn *moldyn,pf_func2b_post func,void *params);
int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
t_3dvec *r,t_3dvec *v);
int destroy_atoms(t_moldyn *moldyn);
-int thermal_init(t_moldyn *moldyn);
-int scale_velocity(t_moldyn *moldyn);
+int thermal_init(t_moldyn *moldyn,u8 equi_init);
+int scale_velocity(t_moldyn *moldyn,u8 equi_init);
double get_e_kin(t_moldyn *moldyn);
double get_e_pot(t_moldyn *moldyn);
double get_total_energy(t_moldyn *moldyn);
t_3dvec get_total_p(t_moldyn *moldyn);
-double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
+double estimate_time_step(t_moldyn *moldyn,double nn_dist);
int link_cell_init(t_moldyn *moldyn);
int link_cell_update(t_moldyn *moldyn);
int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_complete_params(t_tersoff_mult_params *p);
int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
#endif
projects / physik / posic.git / blobdiff