3D Cartesian Gaussian Shell More...

#include <bfset.h>

Inheritance diagram for libint2::CGShell:

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Collaboration diagram for libint2::CGShell:

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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
	Return a compact label.

unsigned int	num_bf () const
	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)
	Implementation of IncableBFSet::inc().

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

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

LIBINT2_UINT_LEAST64	key () const
	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 = 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.

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

◆ 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

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

bfset.h
gauss.cc

Public Types

Public Member Functions

Static Public Member Functions

Static Public Attributes

Friends

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ pure_sh()