1 2 #ifndef __GABEDIT_PSICODETYPES_H__ 3 #define __GABEDIT_PSICODETYPES_H__ 4 5 typedef struct _PsicodeColorBack 6 { 7 GdkColor keyWord; 8 GdkColor description; 9 }PsicodeColorBack; 10 11 typedef struct _PsicodeColorFore 12 { 13 GdkColor keyWord; 14 GdkColor description; 15 }PsicodeColorFore; 16 17 typedef struct _PsicodeAtom 18 { 19 gdouble position[3]; 20 gchar* symbol; 21 }PsicodeAtom; 22 23 typedef struct _PsicodeMolecule 24 { 25 gint numberOfAtoms; 26 gint totalNumberOfElectrons; 27 gint numberOfValenceElectrons; 28 PsicodeAtom* listOfAtoms; 29 gchar* auxBasisName; 30 }PsicodeMolecule; 31 32 typedef struct _PsicodeBasis 33 { 34 gchar* name; 35 gchar* molecule; 36 int numberOfBasisTypes; 37 gchar** basisNames; 38 }PsicodeBasis; 39 40 typedef struct _PsicodeGuessWaveFunction 41 { 42 gboolean fromHCore; 43 gchar* method; 44 gchar* functional; 45 gchar* molecule; 46 gchar* basis; 47 gchar* memory; 48 gint totalCharge; 49 gint spinMultiplicity; 50 }PsicodeGuessWaveFunction; 51 52 typedef enum 53 { 54 LSDAC = 0, PBEC, PW91C, P86C, NewP86C, VWN1LC, VWN1LCRPA, VWN2LC, VWN3LC, VWN4LC, VWN5LC, PW92LC, PZ81LC, LYPC, 55 HFX, Xalpha, SlaterX, Becke88X, PBEX, PW86X, PW91X, mPW91_B88X, mPW91_PW91X,mPW91_mPW91X, G96X 56 } PsicodeFunctionalType; 57 58 typedef enum 59 { 60 XALPHA = 0, HFS, HFB, HFG96, G96LYP, BLYP, SVWN1, SVWN1RPA, SVWN2, SVWN3, 61 SVWN4, SVWN5, SPZ81, SPW92, BPW91, BP86, B3LYP, B3PW91, B3P86, PBE, PW91, 62 mPW_PW91_PW91, mPWPW91, mPW1PW91 63 } PsicodeStdFunctionalType; 64 65 typedef struct _PsicodeFunctional 66 { 67 PsicodeFunctionalType type; 68 gchar* name; 69 gchar* comment; 70 }PsicodeFunctional; 71 typedef struct _PsicodeStdFunctional 72 { 73 PsicodeStdFunctionalType type; 74 gchar* name; 75 gint n; 76 PsicodeFunctionalType* listOfTypes; 77 gdouble* coefficients; 78 }PsicodeStdFunctional; 79 80 #endif /* __GABEDIT_PSICODETYPES_H__ */ 81