X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=moldyn.h;h=5160668f5379b72a1cee78db4aa31f7ca381299c;hp=86444f4a6ea3ef5e68ce0e4de4bfff171d5c4b2d;hb=92ef07d77a4c879527180224acea73a3f6564497;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba

diff --git a/moldyn.h b/moldyn.h
index 86444f4..5160668 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -111,6 +111,9 @@ typedef struct s_moldyn {
 	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 */
@@ -234,6 +237,10 @@ typedef struct s_moldyn {
 #define VERBOSE				1
 #define QUIET				0
 
+#define SCALE_UP			'u'
+#define SCALE_DOWN			'd'
+#define SCALE_DIRECT			'D'
+
 /*
  * potential related phsical values / constants
  *
@@ -242,8 +249,7 @@ typedef struct s_moldyn {
 #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
@@ -254,7 +260,7 @@ typedef struct s_moldyn {
 
 #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 */
@@ -297,6 +303,8 @@ typedef struct s_moldyn {
 #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)
@@ -309,6 +317,8 @@ typedef struct s_moldyn {
 #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)
@@ -321,10 +331,11 @@ typedef struct s_moldyn {
 #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
@@ -384,8 +395,8 @@ double pressure_calc(t_moldyn *moldyn);
 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);