libint2::CGShell Class Reference

3D Cartesian Gaussian Shell More...

#include <bfset.h>

Inheritance diagram for libint2::CGShell:

Collaboration diagram for libint2::CGShell:

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

Public Member Functions
	CGShell ()
	Default constructor creates an s-type shell.
	CGShell (unsigned int qn, bool pure_sh=false)
	CGShell (const CGShell &)
CGShell &	operator= (const CGShell &)
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.
unsigned int	qn (unsigned int xyz=0) const
	Returns the angular momentum.
unsigned int	operator[] (unsigned int xyz) const
	returns the angular momentum
bool	operator== (const CGShell &) const
	Comparison operator.
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)
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< CGShell >
	Contractable (const Contractable &source)
Contractable &	operator= (const Contractable &source)
bool	contracted () const
void	uncontract ()
void	contract ()

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

Static Public Attributes
static const LIBINT2_UINT_LEAST64	max_qn = LIBINT_CARTGAUSS_MAX_AM
static const LIBINT2_UINT_LEAST64	max_key
	The range of keys is [0,max_key] deriv_key_range = OriginDerivative<3u>::max_key contracted = 2 (yes or no) qn_range = max_qn + 1 puresh_key_range = 2 +1 to account for the unit shell.

Friends
CGShell	operator+ (const CGShell &A, const CGShell &B)
CGShell	operator- (const CGShell &A, const CGShell &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, ReferToKey >
KeyStore< LIBINT2_UINT_LEAST64, OwnKey< KeyMP >::result >	key_

Detailed Description

3D Cartesian Gaussian Shell

Member Function Documentation

dec()

void CGShell::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 CGShell::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::CGShell::key ( ) const

inlineoverridevirtual

Implements Hashable<LIBINT2_UINT_LEAST64>::key()

Implements libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >.

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

label()

std::string CGShell::label ( ) const

overridevirtual

Return a compact label.

Implements libint2::BFSet.

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

Referenced by print().

norm()

unsigned int CGShell::norm ( ) const

overridevirtual

Implements IncableBFSet::norm()

Implements libint2::IncableBFSet.

num_bf()

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

inlineoverridevirtual

Returns the number of basis functions in the set.

Implements libint2::BFSet.

pure_sh()

void libint2::CGShell::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::CGShell::max_key

static

Initial value:

=
      OriginDerivative<3u>::max_key * 2 * (max_qn + 1) * 2 + 1

The range of keys is [0,max_key] deriv_key_range = OriginDerivative<3u>::max_key contracted = 2 (yes or no) qn_range = max_qn + 1 puresh_key_range = 2 +1 to account for the unit shell.

Referenced by key().

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

• bfset.h
• gauss.cc