GauBasisSet Class Reference

Class to represent Gaussian Basis Set in HARLEM. More...

#include <haatombasis.h>

List of all members.

Public Types
typedef vector< HaAtomBasis >::iterator	AtomBasIterator
Public Member Functions
int	LoadToGaussianBas (b_type &gaub) const
int	LoadToGaussianBCommon () const
	Load /B/ GAUSSIAN Common with Basis Set info.
int	LoadToGaussianB2Common () const
	Load /B2/ GAUSSIAN Common with Basis Set info.
InternalBasis *	CreateIPackBas ()
	Create and return a pointer to IPACK InternalBasis object with Basis Set info.
int	GetNBfunc () const
	Compute the number of basis functions in the basis set.
int	GetNBfuncCart () const
	Compute the number basis functions if converted to Cartesian Basis Functions.
int	InitForMolSet (const char *bname, HaMolSet *pmset)
	Init Basis for all atoms of the Molecular Set.
int	InitForAtoms (const char *bname, AtomCollection *at_coll)
	Init Basis for all atoms of the Atom Collection.
HaAtomBasis *	AddBasisToAtom (const char *BasName, HaAtom *aptr)
	Add BasisSet To Atom.
Static Public Member Functions
int	CalcOvlpMat (GauBasisSet *pbas1, GauBasisSet *pbas2, HaMat_double &ovlp_mat)
	Compute overlap matrix between two basis sets (may be the same).
Public Attributes
vector< HaAtom * >	host_atoms
int	pure_fun_flag
	if !=0 pure functions are assumed otherwise cartesian function are used

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Detailed Description

Class to represent Gaussian Basis Set in HARLEM.

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Member Function Documentation

int GauBasisSet::LoadToGaussianBas (  b_type &  gaub  )  const

Load Basis info to Gaussian basis structure

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The documentation for this class was generated from the following files:

• haatombasis.h
• haatombasis.cpp

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