1 #ifndef __GABEDIT_GABEDITKPOINTS_H__ 2 #define __GABEDIT_GABEDITKPOINTS_H__ 3 4 #include "../../spglib/spglib.h" 5 6 typedef struct _GabeditKPoint 7 { 8 gchar name[20]; 9 gdouble C[3]; 10 }GabeditKPoint; 11 12 typedef struct _GabeditKPointsPath 13 { 14 gchar pearsonSymbol[20]; 15 GList* points; 16 GList* path; 17 gdouble Q[3][3]; 18 gdouble Qm1[3][3]; 19 gchar* strPathPrim; 20 gchar* strPathConv; 21 gchar* strPointsPrim; 22 gchar* strPointsConv; 23 gchar* strAtomsPrim; 24 gchar* strAtomsConv; 25 gchar* spaceGroupName; 26 gint spaceGroupNumber; 27 28 }GabeditKPointsPath; 29 gchar* getVASPKPointsPath(Crystal* crystal, gdouble symprec); 30 GabeditKPointsPath getKpointsPath(Crystal* crystal, gdouble symprec); 31 gchar* getStrKPointsPath(GabeditKPointsPath* kpointsPath); 32 33 #endif 34