29 #ifndef BASISSET_HEADER
30 #define BASISSET_HEADER
35 #define MAX_NO_OF_ATOM_TYPES 100
37 #ifndef BASIS_FUNC_POLY_MAX_DEGREE
38 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined.
40 #if BASIS_FUNC_POLY_MAX_DEGREE<6
41 #define MAX_NO_OF_SHELLS_PER_ATOM 44
43 #define MAX_NO_OF_SHELLS_PER_ATOM 88
46 #define MAX_NO_OF_CONTR 44
double ergo_real
Definition: realtype.h:53
Definition: basisset.h:63
int read_basisset_file(basisset_struct *result, const char *fileName, int dirc, const char *dirv[], int print_raw)
Definition: basisset.cc:82
Definition: basisset.h:57
int shell_ID
Definition: basisset.h:52
Definition: basisset.h:48
int type
Definition: basisset.h:50
#define MAX_NO_OF_ATOM_TYPES
Definition: basisset.h:35
int noOfShells
Definition: basisset.h:59
#define MAX_NO_OF_CONTR
Definition: basisset.h:46
int contrCount
Definition: basisset.h:51
#define MAX_NO_OF_SHELLS_PER_ATOM
Definition: basisset.h:41