1 
2 #ifndef __GABEDIT_MOLPROBASISLIBRARY_H__
3 #define __GABEDIT_MOLPROBASISLIBRARY_H__
4 
5 typedef struct _MolproBasis  MolproBasis;
6 typedef struct _MolproAtom  MolproAtom;
7 typedef struct _MolproOneBasis  MolproOneBasis;
8 
9 /************************************/
10 struct _MolproOneBasis
11 {
12 	gchar* name;
13 	gboolean pseudo;
14 	gboolean orbitals[21];
15 };
16 /************************************/
17 struct _MolproAtom
18 {
19 	gchar* symbol;
20 	gint numberOfBasis;
21 	MolproOneBasis* basis;
22 };
23 /************************************/
24 struct _MolproBasis
25 {
26 	gint numberOfAtoms;
27 	MolproAtom* atoms;
28 };
29 void get_molpro_basis_list(gchar* Symb,gchar* orb,gchar* outfile,gchar* errfile);
30 void setMolproBasisDlg();
31 void loadMolproBasis();
32 void saveMolproBasis();
33 
34 #endif /* __GABEDIT_MOLPROBASISLIBRARY_H__ */
35 
36