X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=potentials%2Falbe.h;h=09b96b17844f50f2c5f895d8f3d0c3041ab68276;hp=35a0762a87a4f854ad8753c69c16ab8fdd363cfe;hb=92ef07d77a4c879527180224acea73a3f6564497;hpb=a70de3dccbf0a01c39c2643818ec86c0b465caba diff --git a/potentials/albe.h b/potentials/albe.h index 35a0762..09b96b1 100644 --- a/potentials/albe.h +++ b/potentials/albe.h @@ -63,17 +63,19 @@ typedef struct s_albe_mult_params { double mu_m; /* mixed mu */ double gamma[2]; + double gamma_m; double c[2]; + double c_mixed; double d[2]; + double d_mixed; double h[2]; + double h_mixed; t_albe_exchange exchange; /* exchange between 2bp and 3bp calc */ } t_albe_mult_params; /* function prototypes */ int albe_mult_complete_params(t_albe_mult_params *p); -int albe_mult_1bp(t_moldyn *moldyn,t_atom *ai); -int albe_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc); int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc); int albe_mult_3bp_k1(t_moldyn *moldyn, t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);