sc::BasisFunctionData Struct Reference

Inheritance diagram for sc::BasisFunctionData:

Public Types
template<typename Iterator >
using	with_iterator

Public Member Functions
	BasisFunctionData (int idx, GaussianBasisSet *basis, GaussianBasisSet *dfbasis, int block_offset=NotAssigned)
template<typename Iterator >
	BasisFunctionData (const with_iterator< Iterator > &deref)
	operator const int () const
Public Member Functions inherited from sc::BasisElementData
	BasisElementData (int index, GaussianBasisSet *basis, GaussianBasisSet *dfbasis)
bool	operator!= (const BasisElementData &other) const

Static Public Member Functions
static int	max_index (GaussianBasisSet *basis)

Public Attributes
int	shell_index = NotAssigned
int	shell_bfoff = NotAssigned
union {
int   bfoff_in_shell = NotAssigned
int   off
};
int	atom_nbf = NotAssigned
int	atom_shoff = NotAssigned
int	block_offset = NotAssigned
int	atom_bfoff = NotAssigned
int	bfoff_in_block = NotAssigned
union {
int   atom_dfnbf = NotAssigned
int   atom_obsnbf
};
union {
int   atom_dfshoff = NotAssigned
int   atom_obsshoff
};
union {
int   atom_dfbfoff = NotAssigned
int   atom_obsbfoff
};
Public Attributes inherited from sc::BasisElementData
GaussianBasisSet *	basis
GaussianBasisSet *	dfbasis
int	index = NotAssigned
int	center = NotAssigned
int	bfoff_in_atom = NotAssigned

Protected Member Functions
void	init ()

Member Typedef Documentation

with_iterator

template<typename Iterator >

using sc::BasisFunctionData::with_iterator

Initial value:

 
        BasisElementIteratorDereference<BasisFunctionData, Iterator>

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The documentation for this struct was generated from the following file:

• src/lib/chemistry/qc/scf/cadf/iters.h