basisset.h File Reference

#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_struct
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_struct *result, const char *fileName, int dirc, const char *dirv[], int print_raw)

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Define Documentation

#define MAX_NO_OF_ATOM_TYPES   100

Referenced by read_basisset_file().

#define MAX_NO_OF_CONTR   44

Referenced by read_basisset_file().

#define MAX_NO_OF_SHELLS_PER_ATOM   44

Referenced by read_basisset_file().

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Function Documentation

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

References do_output(), LOG_CAT_ERROR, LOG_AREA_INTEGRALS, LOG_CAT_WARNING, LOG_CAT_INFO, MAX_NO_OF_ATOM_TYPES, basisset_struct::atoms, basisset_atom_struct::noOfShells, MAX_NO_OF_CONTR, MAX_NO_OF_SHELLS_PER_ATOM, basisset_atom_struct::shells, basisset_shell_struct::type, basisset_shell_struct::contrCount, basisset_shell_struct::exponentList, basisset_shell_struct::coeffList, remove_zeros(), and basisset_shell_struct::shell_ID.

Referenced by BasisInfoStruct::addBasisfuncsForMolecule().