X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=5160668f5379b72a1cee78db4aa31f7ca381299c;hb=92ef07d77a4c879527180224acea73a3f6564497;hp=3bc40c0cd86235e282dd0daf79b46f9488ad3519;hpb=acdd9a6aa72f3692ccd03cc0df20e3d60555f555;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 3bc40c0..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
  *
@@ -242,38 +249,38 @@ typedef struct s_moldyn {
 #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
@@ -284,8 +291,51 @@ typedef struct s_moldyn {
 
 #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
@@ -345,8 +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);