ready for tersoff 3bp debugging

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index a2855a7..8b40d4c 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -81,10 +81,20 @@ typedef struct s_moldyn {
 
        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;
@@ -122,9 +132,14 @@ typedef struct s_moldyn {
 #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 */
 
 
 /*
@@ -250,6 +265,7 @@ typedef struct s_tersoff_mult_params {
 
 #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
@@ -263,6 +279,32 @@ typedef struct s_tersoff_mult_params {
 #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                        1.62170
+#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
+
 
 /*
  *
@@ -279,8 +321,10 @@ int moldyn_shutdown(t_moldyn *moldyn);
 
 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);
@@ -295,8 +339,8 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
              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);
@@ -320,6 +364,7 @@ int potential_force_calc(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_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);