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 */
#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 3.567 /* A */
-#define LC_C 3.560 /* A */
+#define LC_C 3.567 /* A */
#define M_C 12.011 /* amu */
#define SI 0x0e
#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 2.7 /* A */
#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_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_D_SIC 180.314
#define ALBE_H_SIC 0.68
-#define ALBE_CHI_SIC 1.0
+#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);