added albe potential (still wrong energy!)

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 3bc40c0..86444f4 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -242,38 +242,39 @@ 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 LC_C                   3.560                           /* 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_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
@@ -284,6 +285,44 @@ 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 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 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 ALBE_CHI_SIC           1.0
+
 /*
  * lattice constants
  */