Solid-Harmonic Gaussian Shell. More...

#include <bfset.h>

Inheritance diagram for libint2::SHGShell:

Collaboration diagram for libint2::SHGShell:

Public Types
typedef SHGF	iter_type
	As far as SetIterator is concerned, SHGShell is a set of SHGFs.

typedef IncableBFSet	parent_type

Public Types inherited from libint2::Hashable< unsigned, ReferToKey >
typedef KeyTraits< unsigned >::ReturnType	KeyReturnType

Public Member Functions
	SHGShell ()
	Default constructor creates an s-type shell.

	SHGShell (unsigned int qn)

	SHGShell (const SHGShell &)

SHGShell &	operator= (const SHGShell &)

const OriginDerivative &	deriv () const

OriginDerivative &	deriv ()

std::string	label () const
	Return a compact label.

unsigned int	num_bf () const
	Returns the number of basis functions in the set.

unsigned int	qn (unsigned int m=0) const
	Returns the angular momentum.

bool	operator== (const SHGShell &) const
	Comparison operator.

void	inc (unsigned int xyz, unsigned int c=1u)
	Implementation of IncableBFSet::inc().

void	dec (unsigned int xyz, unsigned int c=1u)
	Implementation of IncableBFSet::dec().

unsigned int	norm () const
	Implements IncableBFSet::norm()

unsigned	key () const
	Implements Hashable<unsigned>::key()

void	print (std::ostream &os=std::cout) const
	Print out the content.

Public Member Functions inherited from libint2::IncableBFSet
bool	zero () const
	norm() == 0

bool	valid () const
	Return false if this object is invalid.

Public Member Functions inherited from libint2::Contractable< SHGShell >
	Contractable (const Contractable &source)

Contractable &	operator= (const Contractable &source)

bool	contracted () const

void	uncontract ()

void	contract ()

Static Public Attributes
static const unsigned	max_qn = LIBINT_CARTGAUSS_MAX_AM

static const unsigned	max_key = 2 * (max_qn + 1) * OriginDerivative::max_key * 2

Friends
SHGShell	operator+ (const SHGShell &A, const SHGShell &B)

SHGShell	operator- (const SHGShell &A, const SHGShell &B)

Additional Inherited Members
Static Public Member Functions inherited from libint2::Contractable< SHGShell >
static void	set_contracted_default_value (bool dv)

Protected Member Functions inherited from libint2::IncableBFSet
void	invalidate ()
	make this object invalid

Protected Attributes inherited from libint2::Hashable< unsigned, ReferToKey >
KeyStore< unsigned, OwnKey< KeyMP >::result >	key_