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