source/basisset/basisset.h File Reference

Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset. More...

#include <vector>
#include "realtype.h"
#include "polydegree.h"

Go to the source code of this file.

Classes

struct  basisset_shell_struct
struct  basisset_atom_struct
struct  basisset_info

Defines

#define MAX_NO_OF_ATOM_TYPES   100
#define MAX_NO_OF_SHELLS_PER_ATOM   44
#define MAX_NO_OF_CONTR   44

Functions

int read_basisset_file (basisset_info &result, const char *fileName, int dirc, const char *dirv[], int print_raw)

Detailed Description

Code for representing basis set information for Gaussian basis sets, and for parsing a text file specifying such a basisset.

Author:
: Elias Rudberg responsible.

Define Documentation

#define MAX_NO_OF_ATOM_TYPES   100
#define MAX_NO_OF_CONTR   44

Referenced by read_basisset_file().

#define MAX_NO_OF_SHELLS_PER_ATOM   44

Function Documentation

int read_basisset_file ( basisset_info result,
const char *  fileName,
int  dirc,
const char *  dirv[],
int  print_raw 
)

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