libint2::SHGF Class Reference

Solid-Harmonic Gaussian Function. More...

#include <bfset.h>

Inheritance diagram for libint2::SHGF:

Collaboration diagram for libint2::SHGF:

Public Types
typedef SHGF	iter_type
	As far as SetIterator is concerned, SHGF is a set of one SHGF.
typedef IncableBFSet	parent_type
Public Types inherited from libint2::Hashable< unsigned, ComputeKey >
typedef KeyTraits< unsigned >::ReturnType	KeyReturnType

Public Member Functions
	SHGF ()
	How to return key. More...
	SHGF (unsigned int qn[3])
	SHGF (const SHGF &)
	SHGF (const ConstructablePolymorphically &)
SHGF &	operator= (const SHGF &)
	assignment
const OriginDerivative &	deriv () const
OriginDerivative &	deriv ()
std::string	label () const
	Return a compact label. More...
unsigned int	num_bf () const
	Returns the number of basis functions in the set (always 1) More...
unsigned int	qn (unsigned int xyz) const
	Returns the angular momentum.
bool	operator== (const SHGF &) const
	Comparison operator.
void	inc (unsigned int xyz, unsigned int c=1u)
	Implementation of IncableBFSet::inc(). More...
void	dec (unsigned int xyz, unsigned int c=1u)
	Implementation of IncableBFSet::dec(). More...
unsigned int	norm () const
	Implements IncableBFSet::norm() More...
unsigned	key () const
	Implements Hashable<unsigned>::key() More...
void	print (std::ostream &os=std::cout) const
	Print out the content.
Public Member Functions inherited from libint2::IncableBFSet
virtual void	inc (unsigned int xyz, unsigned int c=1u)=0
	Add c quanta along xyz. More...
virtual void	dec (unsigned int xyz, unsigned int c=1u)=0
	Subtract c quanta along xyz. If impossible, invalidate the object, but do not change its quanta! More...
virtual unsigned int	norm () const =0
	Returns the norm of the quantum numbers. More...
bool	zero () const
	norm() == 0
bool	valid () const
	Return false if this object is invalid.
virtual unsigned int	num_bf () const =0
virtual std::string	label () const =0
virtual KeyReturnType	key () const=0
Public Member Functions inherited from libint2::Contractable< SHGF >
	Contractable (const Contractable &source)
Contractable &	operator= (const Contractable &source)
bool	contracted () const
void	uncontract ()
void	contract ()

Static Public Attributes
static const unsigned	max_num_qn = ((1 + (SHGShell::max_qn+1)) * (2 + (SHGShell::max_qn+1)) * (3 + (SHGShell::max_qn+1)) /6)
	The range of keys is [0,max_key). More...
static const unsigned	max_key = 2 * OriginDerivative::max_key * max_num_qn

Friends
SHGF	operator+ (const SHGF &A, const SHGF &B)
SHGF	operator- (const SHGF &A, const SHGF &B)

Additional Inherited Members
Static Public Member Functions inherited from libint2::Contractable< SHGF >
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, ComputeKey >
KeyStore< unsigned, OwnKey< KeyMP >::result >	key_

Detailed Description

Solid-Harmonic Gaussian Function.

Constructor & Destructor Documentation

SHGF()

libint2::SHGF::SHGF

(

)

How to return key.

Default constructor makes an s-type Gaussian

Member Function Documentation

dec()

void libint2::SHGF::dec ( unsigned int  xyz, unsigned int  c = 1u  )

virtual

Implementation of IncableBFSet::dec().

Implements libint2::IncableBFSet.

inc()

void libint2::SHGF::inc ( unsigned int  xyz, unsigned int  c = 1u  )

virtual

Implementation of IncableBFSet::inc().

Implements libint2::IncableBFSet.

key()

unsigned libint2::SHGF::key ( ) const

inlinevirtual

Implements Hashable<unsigned>::key()

Implements libint2::Hashable< unsigned, ComputeKey >.

References key(), libint2::OriginDerivative< NDIM >::key(), and max_num_qn.

Referenced by key().

label()

std::string libint2::SHGF::label ( ) const

virtual

Return a compact label.

Implements libint2::BFSet.

norm()

unsigned int libint2::SHGF::norm ( ) const

virtual

Implements IncableBFSet::norm()

Implements libint2::IncableBFSet.

num_bf()

unsigned int libint2::SHGF::num_bf ( ) const

inlinevirtual

Returns the number of basis functions in the set (always 1)

Implements libint2::BFSet.

Member Data Documentation

max_num_qn

const unsigned libint2::SHGF::max_num_qn = ((1 + (SHGShell::max_qn+1)) * (2 + (SHGShell::max_qn+1)) * (3 + (SHGShell::max_qn+1)) /6)

static

The range of keys is [0,max_key).

The formula is easily derived by summing (L+1)(L+2)/2 up to SHGShell::max_key The factor of 2 to account for contracted vs. uncontracted basis functions The factor of OriginDerivative::max_key to account for derivatives

Referenced by key().

---

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

• bfset.h