double x,y,z; /* the actual cell lengthes */
t_list *subcell; /* pointer to the cell lists */
int dnlc; /* direct neighbour lists counter */
- int countn; /* amount of neighbours */
} t_linkcell;
#include "visual/visual.h"
u8 status; /* general moldyn properties */
t_random random; /* random interface */
+
+ int debug; /* debugging stuff, ignore */
} t_moldyn;
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
t_3dvec dist_ij;
double d_ij;
- double d_ij2;
double chi;
- double *beta;
- double *n;
- double *c;
- double *d;
- double *h;
-
- double c2;
- double d2;
- double c2d2;
- double betan;
- double n_betan;
+ double *beta_i;
+ double *beta_j;
+ double *n_i;
+ double *n_j;
+ double *c_i;
+ double *c_j;
+ double *d_i;
+ double *d_j;
+ double *h_i;
+ double *h_j;
+
+ double ci2;
+ double cj2;
+ double di2;
+ double dj2;
+ double ci2di2;
+ double cj2dj2;
+ double betaini;
+ double betajnj;
u8 run3bp;
u8 run2bp_post;
+ u8 d_ij_between_rs;
- t_3dvec db_ij;
- double sum1_3bp;
- double sum2_3bp;
+ double zeta_ij;
+ double zeta_ji;
+ t_3dvec dzeta_ij;
+ t_3dvec dzeta_ji;
} t_tersoff_exchange;
/* tersoff multi (2!) potential parameters */
*
*/
-/* 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
*
*/
-#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*1.60e-19) /* 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
+
/*
*
int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
+int moldyn_bc_check(t_moldyn *moldyn);
+
#endif