1 
2 #ifndef __GABEDIT_GAMESSTYPES_H__
3 #define __GABEDIT_GAMESSTYPES_H__
4 
5 typedef struct _GamessColorBack
6 {
7 	GdkColor keyWord;
8 	GdkColor description;
9 }GamessColorBack;
10 
11 typedef struct _GamessColorFore
12 {
13 	GdkColor keyWord;
14 	GdkColor description;
15 }GamessColorFore;
16 
17 typedef struct _GamessAtom
18 {
19 	gdouble position[3];
20 	gchar* symbol;
21 }GamessAtom;
22 
23 typedef struct _GamessMolecule
24 {
25 	gint numberOfAtoms;
26 	gint totalNumberOfElectrons;
27 	gint numberOfValenceElectrons;
28 	GamessAtom* listOfAtoms;
29 	gchar* groupSymmetry;
30 }GamessMolecule;
31 
32 typedef struct _GamessBasis
33 {
34 	gchar* name;
35 	gchar* molecule;
36 	int numberOfBasisTypes;
37 	gchar** basisNames;
38 }GamessBasis;
39 
40 typedef enum
41 {
42  LSDAC = 0, PBEC, PW91C, P86C, NewP86C, VWN1LC, VWN1LCRPA, VWN2LC, VWN3LC, VWN4LC, VWN5LC, PW92LC, PZ81LC, LYPC,
43  HFX, Xalpha, SlaterX, Becke88X, PBEX, PW86X, PW91X, mPW91_B88X, mPW91_PW91X,mPW91_mPW91X, G96X
44 } GamessFunctionalType;
45 
46 typedef enum
47 {
48  XALPHA = 0, HFS, HFB, HFG96, G96LYP, BLYP, SVWN1, SVWN1RPA, SVWN2, SVWN3,
49  SVWN4, SVWN5, SPZ81, SPW92, BPW91, BP86, B3LYP, B3PW91, B3P86, PBE, PW91,
50  mPW_PW91_PW91, mPWPW91, mPW1PW91
51 } GamessStdFunctionalType;
52 
53 typedef struct _GamessFunctional
54 {
55 	GamessFunctionalType type;
56 	gchar* name;
57 	gchar* comment;
58 }GamessFunctional;
59 typedef struct _GamessStdFunctional
60 {
61 	GamessStdFunctionalType type;
62 	gchar* name;
63 	gint n;
64 	GamessFunctionalType* listOfTypes;
65 	gdouble* coefficients;
66 }GamessStdFunctional;
67 
68 #endif /* __GABEDIT_GAMESSTYPES_H__ */
69