X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=a2223c0345472043779822c5aa80883c2665b464;hb=d9e7f195bbb219ad4c2de0e5f54d023ef9e669fb;hp=534287bd0e615d9e54bfd325f6fd6292ae13d40d;hpb=0330ccfb257bae2f8e1c4a23e80fe7fe866feec2;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 534287b..a2223c0 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -247,15 +247,25 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
-/* default values */
+/*
+ * default values
+ *
+ * - length unit: 1 A (1 A = 1e-10 m)
+ * - time unit: 1 fs (1 fs = 1e-15 s)
+ * - mass unit: 1 amu (1 amu = 1.6605388628e-27 kg )
+ */
+
+#define METER				1e10			/* A */
+#define SECOND				1e15			/* fs */
+#define AMU				1.6605388628e-27	/* kg */
+#define KILOGRAM			(1.0/AMU)		/* amu */
+#define NEWTON	(METER*KILOGRAM/(SECOND*SECOND))	/* A amu / fs^2 */
 
 #define MOLDYN_TEMP			273.0
-#define MOLDYN_TAU			1.0e-15
-#define MOLDYN_CUTOFF			1.0e-9
+#define MOLDYN_TAU			1.0
+#define MOLDYN_CUTOFF			10.0
 #define MOLDYN_RUNS			1000000
 
-#define MOLDYN_CRITICAL_EST_TEMP	5.0
-
 #define MOLDYN_INTEGRATE_VERLET		0x00
 #define MOLDYN_INTEGRATE_DEFAULT 	MOLDYN_INTEGRATE_VERLET
 
@@ -271,56 +281,57 @@ typedef struct s_tersoff_mult_params {
 #define TRUE				1
 #define FALSE				0
 
-#define ACCEPTABLE_ERROR		1e-15
-
 /*
  *
  * phsical values / constants
  *
  */
 
-#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
+#define K_BOLTZMANN		(1.380650524e-23*METER*NEWTON)	/* NA/K */
+#define EV			(1.6021765314e-19*METER*NEWTON)	/* NA */
 
 #define C			0x06
-#define M_C			(12.011*AMU)
+#define M_C			12.011				/* amu */
 
 #define SI			0x0e
-#define LC_SI			0.543105e-9				/* m */
-#define M_SI			(28.085*AMU)				/* kg */
-#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* m */
-#define LJ_EPSILON_SI		(2.1678*EV)				/* 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 LC_SI			(0.543105e-9*METER)		/* A */
+#define M_SI			28.08553			/* amu */
+#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*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_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_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				/* 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_H_SI			-0.59825
+
+#define TM_R_C			(1.8e-10*METER)			/* A */
+#define TM_S_C			(2.1e-10*METER)			/* 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_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_H_C			-0.57058
 
 #define TM_CHI_SIC		0.9776
 
+/*
+ * lattice constants
+ */
+
+#define FCC			0x01
+#define DIAMOND			0x02
+
 
 /*
  *