double gp_sum; /* sum over all gp */
double mean_gp; /* mean value of gp */
+ double mean_v; /* mean of virial */
+ double virial_sum; /* sum over all calculated virials */
+
double p_ref; /* reference pressure */
double p; /* actual pressure (computed by virial) */
double p_sum; /* sum over all p */
double tau_square; /* delta t squared */
int total_steps; /* total steps */
+ /* energy */
double energy; /* potential energy */
double ekin; /* kinetic energy */
+ /* energy averages & fluctuations */
+ double k_m;
+ double p_m;
+ double t_m;
+ double dk2_m; /* mean square kinetic energy fluctuations */
+ double dp2_m; /* mean square potential energy fluctuations */
+ double dt2_m; /* mean square fluctuations in total energy */
+
+ /* response functions */
+ double c_v_nve; /* constant volume heat capacity (nve) */
+ double c_v_nvt; /* constant volume heat capacity (nvt) */
+
char vlsdir[128]; /* visualization/log/save directory */
t_visual vis; /* visualization interface structure */
u8 vlsprop; /* log/vis/save properties */
#define PASCAL (NEWTON/(METER*METER)) /* N / A^2 */
#define BAR ((1.0e5*PASCAL)) /* N / A^2 */
#define K_BOLTZMANN (1.380650524e-23*METER*NEWTON) /* NA/K */
+#define K_B2 (K_BOLTZMANN*K_BOLTZMANN) /* (NA)^2/K^2 */
#define EV (1.6021765314e-19*METER*NEWTON) /* NA */
+#define JOULE (NEWTON*METER) /* NA */
#define MOLDYN_TEMP 273.0
#define MOLDYN_TAU 1.0
#define VERBOSE 1
#define QUIET 0
+#define SCALE_UP 'u'
+#define SCALE_DOWN 'd'
+#define SCALE_DIRECT 'D'
+
/*
* potential related phsical values / constants
*
#define ONE_THIRD (1.0/3.0)
#define C 0x06
-#define LC_C (0.3567e-9*METER) /* A */
+#define LC_C 3.567 /* A */
#define M_C 12.011 /* amu */
#define SI 0x0e
-#define LC_SI (0.543105e-9*METER) /* A */
+#define LC_SI 5.43105 /* A */
#define M_SI 28.08553 /* amu */
-#define LC_3C_SIC (0.43596e-9*METER) /* A */
+#define LC_3C_SIC 4.3596 /* A */
#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* A */
//#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
-//#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
+//#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
#define LJ_EPSILON_SI (2.1678*EV) /* NA */
-#define TM_R_SI (2.7e-10*METER) /* A */
-#define TM_S_SI (3.0e-10*METER) /* A */
+#define TM_R_SI 2.7 /* A */
+#define TM_S_SI 3.0 /* A */
#define TM_A_SI (1830.8*EV) /* NA */
#define TM_B_SI (471.18*EV) /* NA */
-#define TM_LAMBDA_SI (2.4799e10/METER) /* 1/A */
-#define TM_MU_SI (1.7322e10/METER) /* 1/A */
+#define TM_LAMBDA_SI 2.4799 /* 1/A */
+#define TM_MU_SI 1.7322 /* 1/A */
#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*METER) /* A */
-#define TM_S_C (2.1e-10*METER) /* A */
+#define TM_R_C 1.8 /* A */
+#define TM_S_C 2.1 /* A */
#define TM_A_C (1393.6*EV) /* NA */
#define TM_B_C (346.7*EV) /* NA */
-#define TM_LAMBDA_C (3.4879e10/METER) /* 1/A */
-#define TM_MU_C (2.2119e10/METER) /* 1/A */
+#define TM_LAMBDA_C 3.4879 /* 1/A */
+#define TM_MU_C 2.2119 /* 1/A */
#define TM_BETA_C 1.5724e-7
#define TM_N_C 0.72751
#define TM_C_C 3.8049e4
#define TM_LC_3C_SIC (0.432e-9*METER) /* A */
+#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_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_GAMMA_SI 0.114354
+#define ALBE_C_SI 2.00494
+#define ALBE_D_SI 0.81472
+#define ALBE_H_SI 0.259
+
+#define LC_SI_ALBE 5.429
+
+#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_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_GAMMA_C 0.11233
+#define ALBE_C_C 181.910
+#define ALBE_D_C 6.28433
+#define ALBE_H_C 0.5556
+
+#define LC_C_ALBE 3.566
+
+#define ALBE_R_SIC (2.40-0.20)
+#define ALBE_S_SIC (2.40+0.10)
+#define ALBE_A_SIC (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))
+#define ALBE_GAMMA_SIC 0.011877
+#define ALBE_C_SIC 273987
+#define ALBE_D_SIC 180.314
+#define ALBE_H_SIC 0.68
+
+#define LC_SIC_ALBE 4.359
+
+
/*
- * lattice constants
+ * lattice types
*/
#define CUBIC 0x01
double thermodynamic_pressure_calc(t_moldyn *moldyn);
double get_pressure(t_moldyn *moldyn);
int scale_volume(t_moldyn *moldyn);
-int scale_dim(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
-int scale_atoms(t_moldyn *moldyn,double scale,u8 x,u8 y,u8 z);
+int scale_dim(t_moldyn *moldyn,u8 dir,double scale,u8 x,u8 y,u8 z);
+int scale_atoms(t_moldyn *moldyn,u8 dir,double scale,u8 x,u8 y,u8 z);
double e_kin_calc(t_moldyn *moldyn);
double get_total_energy(t_moldyn *moldyn);
int moldyn_bc_check(t_moldyn *moldyn);
+int get_line(int fd,char *line,int max);
+int calc_fluctuations(double start,double end,t_moldyn *moldyn);
+int get_heat_capacity(t_moldyn *moldyn);
+
#endif
projects / physik / posic.git / blobdiff