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;
#define MAX_NO_OF_SHELLS_PER_ATOM
Definition basisset.h:53
#define MAX_NO_OF_CONTR
Definition basisset.h:58
int read_basisset_file(basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)
Definition basisset.cc:115
Constant determining which kinds of Gaussian basis functions are allowed; s, p, d,...
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
basisset_shell_struct shells[MAX_NO_OF_SHELLS_PER_ATOM]
Definition basisset.h:72
int noOfShells
Definition basisset.h:71
void write_to_buffer(char *dataBuffer, size_t const bufferSize) const
Definition basisset.cc:64
void clear()
Definition basisset.cc:60
std::vector< basisset_atom_struct > atoms
Definition basisset.h:76
size_t get_size() const
Definition basisset.cc:70
basisset_info()
Definition basisset.cc:55
void assign_from_buffer(char const *dataBuffer, size_t const bufferSize)
Definition basisset.cc:74
int shell_ID
Definition basisset.h:64
ergo_real exponentList[MAX_NO_OF_CONTR]
Definition basisset.h:65
int type
Definition basisset.h:62
int contrCount
Definition basisset.h:63
ergo_real coeffList[MAX_NO_OF_CONTR]
Definition basisset.h:66