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1 /*
2  * harmonic_oscillator.h - harmonic oscillator potential header file
3  *
4  * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
5  *
6  */
7
8 #ifndef HARMONIC_OSCILLATOR_H
9 #define HARMONIC_OSCILLATOR_H
10
11 /* types */
12 typedef struct s_ho_params {
13         double spring_constant;
14         double equilibrium_distance;
15 } t_ho_params;
16
17 /* function prototype */
18 int harmonic_oscillator_set_params(t_moldyn *moldyn,int element);
19 int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
20 int harmonic_oscillator_check_2b_bond(t_moldyn *moldyn,
21                                       t_atom *ai,t_atom *aj,u8 bc);
22
23 /* harmonic oscillator potential parameter defines */
24
25 // silicon
26 #define HO_SC_SI                1
27 #define HO_ED_SI                (0.25*sqrt(3.0)*LC_SI)
28
29 // carbon
30 #define HO_SC_C                 1
31 #define HO_ED_C                 (0.25*sqrt(3.0)*LC_C)
32
33 #endif