libint2::CGF Class Reference

3D Cartesian Gaussian Function More...

#include <bfset.h>

Inheritance diagram for libint2::CGF:

Collaboration diagram for libint2::CGF:

Public Types
typedef CGF	iter_type
	As far as SetIterator is concerned, CGF is a set of one CGF.
typedef IncableBFSet	parent_type
Public Types inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >
typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType	KeyReturnType

Public Member Functions
	CGF ()
	How to return key.
	CGF (unsigned int qn[3], bool pure_sh=false)
	CGF (const CGF &)
	CGF (const ConstructablePolymorphically &)
CGF &	operator= (const CGF &)
	assignment
const OriginDerivative< 3u > &	deriv () const
OriginDerivative< 3u > &	deriv ()
std::string	label () const override
	Return a compact label.
unsigned int	num_bf () const override
	Returns the number of basis functions in the set (always 1)
unsigned int	qn (unsigned int axis) const
	Returns the quantum number along axis.
unsigned int	operator[] (unsigned int axis) const
bool	pure_sh () const
	contains only solid harmonics with the same quantum number as this shell? (this may permit simplified RR to be used – obviously must transform to solid harmonics later)
void	pure_sh (bool p)
bool	operator== (const CGF &) const
	Comparison operator.
void	inc (unsigned int xyz, unsigned int c=1u) override
	Implementation of IncableBFSet::inc().
void	dec (unsigned int xyz, unsigned int c=1u) override
	Implementation of IncableBFSet::dec().
unsigned int	norm () const override
	Implements IncableBFSet::norm()
LIBINT2_UINT_LEAST64	key () const override
	Implements Hashable<LIBINT2_UINT_LEAST64>::key()
void	print (std::ostream &os=std::cout) const
	Print out the content.
bool	is_unit () const
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< CGF >
	Contractable (const Contractable &source)
Contractable &	operator= (const Contractable &source)
bool	contracted () const
void	uncontract ()
void	contract ()

Static Public Member Functions
static CGF	unit ()
	returns the unit shell (exponent=0, am=0, indicated by unit_=true)
Static Public Member Functions inherited from libint2::Contractable< CGF >
static void	set_contracted_default_value (bool dv)

Static Public Attributes
static const LIBINT2_UINT_LEAST64	max_num_qn
	The range of keys is [0,max_key).
static const LIBINT2_UINT_LEAST64	max_key

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

Additional Inherited Members
Protected Member Functions inherited from libint2::IncableBFSet
void	invalidate ()
	make this object invalid
Protected Attributes inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >
KeyStore< LIBINT2_UINT_LEAST64, OwnKey< KeyMP >::result >	key_

Detailed Description

3D Cartesian Gaussian Function

Constructor & Destructor Documentation

CGF()

CGF::CGF

(

)

How to return key.

Default constructor makes an s-type Gaussian

Member Function Documentation

dec()

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

overridevirtual

Implementation of IncableBFSet::dec().

Implements libint2::IncableBFSet.

References libint2::IncableBFSet::invalidate(), and libint2::IncableBFSet::valid().

inc()

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

overridevirtual

Implementation of IncableBFSet::inc().

Implements libint2::IncableBFSet.

References libint2::IncableBFSet::valid().

key()

LIBINT2_UINT_LEAST64 libint2::CGF::key ( ) const

inlineoverridevirtual

Implements Hashable<LIBINT2_UINT_LEAST64>::key()

Implements libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >.

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

Referenced by key().

label()

std::string CGF::label ( ) const

overridevirtual

Return a compact label.

Implements libint2::BFSet.

References libint2::OriginDerivative< NDIM >::label(), label(), and libint2::OriginDerivative< NDIM >::zero().

Referenced by label(), and print().

norm()

unsigned int CGF::norm ( ) const

overridevirtual

Implements IncableBFSet::norm()

Implements libint2::IncableBFSet.

num_bf()

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

inlineoverridevirtual

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

Implements libint2::BFSet.

pure_sh()

void libint2::CGF::pure_sh ( bool p )

inline

Parameters

p	if true, will assume to contain only solid harmonics of the same quantum number as this shell

Member Data Documentation

max_key

const LIBINT2_UINT_LEAST64 libint2::CGF::max_key

static

Initial value:

=
      OriginDerivative<3u>::max_key * 2ul * max_num_qn * 2ul + 1

max_num_qn

const LIBINT2_UINT_LEAST64 libint2::CGF::max_num_qn

static

Initial value:

=
      ((1 + (CGShell::max_qn + 1)) * (2 + (CGShell::max_qn + 1)) *
       (3 + (CGShell::max_qn + 1)) / 6)

The range of keys is [0,max_key).

The formula is easily derived by summing (L+1)(L+2)/2 up to CGShell::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().

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

• bfset.h
• gauss.cc