40 #ifndef BASISSET_HEADER 41 #define BASISSET_HEADER 47 #define MAX_NO_OF_ATOM_TYPES 100 49 #ifndef BASIS_FUNC_POLY_MAX_DEGREE 50 #error The constant BASIS_FUNC_POLY_MAX_DEGREE must be defined. 52 #if BASIS_FUNC_POLY_MAX_DEGREE<6 53 #define MAX_NO_OF_SHELLS_PER_ATOM 44 55 #define MAX_NO_OF_SHELLS_PER_ATOM 88 58 #define MAX_NO_OF_CONTR 44 76 std::vector<basisset_atom_struct>
atoms;
80 void write_to_buffer (
char * dataBuffer,
size_t const bufferSize )
const;
double ergo_real
Definition: realtype.h:69
basisset_info()
Definition: basisset.cc:55
Definition: basisset.h:75
size_t get_size() const
Definition: basisset.cc:70
std::vector< basisset_atom_struct > atoms
Definition: basisset.h:76
Definition: basisset.h:69
int shell_ID
Definition: basisset.h:64
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d, f, etc.
Definition: basisset.h:60
int type
Definition: basisset.h:62
Definition of the main floating-point datatype used; the ergo_real type.
int noOfShells
Definition: basisset.h:71
int read_basisset_file(basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)
Definition: basisset.cc:115
#define MAX_NO_OF_CONTR
Definition: basisset.h:58
int contrCount
Definition: basisset.h:63
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition: basisset.cc:64
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition: basisset.cc:74
void clear()
Definition: basisset.cc:60
#define MAX_NO_OF_SHELLS_PER_ATOM
Definition: basisset.h:53