scaling to fs, angstrom, amu done, probs with velocity scaling!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 534287b..a2223c0 100644 (file)
--- 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
+
 
 /*
  *