Cartesian components of 3D CGF = 1D CGF. More...

#include <bfset.h>

Inheritance diagram for libint2::CGF1d< Axis >:

Collaboration diagram for libint2::CGF1d< Axis >:

Public Types
typedef CGF1d	iter_type
	As far as SetIterator is concerned, CGF1d is a set of one CGF1d.

typedef IncableBFSet	parent_type

Public Types inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >
typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType	KeyReturnType

Public Member Functions
	CGF1d ()
	Default constructor makes an qn=0 Gaussian.

	CGF1d (unsigned int qn)

	CGF1d (unsigned int qn[1])

	CGF1d (const CGF1d &source)

	CGF1d (const ConstructablePolymorphically &sptr)

CGF1d &	operator= (const CGF1d &source)
	assignment

CGF1d	operator+ (const CGF1d &B) const

CGF1d	operator- (const CGF1d &B) const

const OriginDerivative< 1u > &	deriv () const

OriginDerivative< 1u > &	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 dir=0) const
	Returns the quantum number (what used to be "angular momentum")

unsigned int	operator[] (unsigned int dir) const

bool	operator== (const CGF1d &a) const
	Comparison operator.

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

void	dec (unsigned int dir, 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< CGF1d< Axis > >
	Contractable (const Contractable &source)

Contractable &	operator= (const Contractable &source)

bool	contracted () const

void	uncontract ()

void	contract ()

Static Public Member Functions
static CGF1d	unit ()
	returns the unit shell (exponent=0, am=0, indicated by unit_=true)

Static Public Member Functions inherited from libint2::Contractable< CGF1d< Axis > >
static void	set_contracted_default_value (bool dv)

Static Public Attributes
static constexpr auto	axis = Axis

static const LIBINT2_UINT_LEAST64	max_num_qn = CGShell::max_qn + 1
	The range of keys is [0,max_key).

static const LIBINT2_UINT_LEAST64	max_key

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

template<CartesianAxis Axis>
class libint2::CGF1d< Axis >

Cartesian components of 3D CGF = 1D CGF.

Note: reference to particular cartesian axis embedded in type, so that for example axis-dependent RRs can correctly infer geometric constants

Member Function Documentation

◆ dec()

template<CartesianAxis Axis>

void libint2::CGF1d< Axis >::dec	(	unsigned int	dir,
		unsigned int	c = 1u )

inlineoverridevirtual

Implementation of IncableBFSet::dec().

Implements libint2::IncableBFSet.

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

◆ inc()

template<CartesianAxis Axis>

void libint2::CGF1d< Axis >::inc	(	unsigned int	dir,
		unsigned int	c = 1u )

inlineoverridevirtual

Implementation of IncableBFSet::inc().

Implements libint2::IncableBFSet.

References libint2::IncableBFSet::valid().

◆ key()

template<CartesianAxis Axis>

LIBINT2_UINT_LEAST64 libint2::CGF1d< Axis >::key ( ) const

inlineoverridevirtual

Implements Hashable<LIBINT2_UINT_LEAST64>::key()

Implements libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >.

References libint2::OriginDerivative< NDIM >::key(), libint2::CGF1d< Axis >::max_num_qn, and libint2::CGF1d< Axis >::print().

◆ label()

template<CartesianAxis Axis>

std::string libint2::CGF1d< Axis >::label ( ) const

inlineoverridevirtual

Return a compact label.

Implements libint2::BFSet.

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

Referenced by libint2::CGF1d< Axis >::print().

◆ norm()

template<CartesianAxis Axis>

unsigned int libint2::CGF1d< Axis >::norm ( ) const

inlineoverridevirtual

Implements IncableBFSet::norm()

Implements libint2::IncableBFSet.

◆ num_bf()

template<CartesianAxis Axis>

unsigned int libint2::CGF1d< Axis >::num_bf ( ) const

inlineoverridevirtual

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

Implements libint2::BFSet.

Member Data Documentation

◆ max_key

template<CartesianAxis Axis>

const LIBINT2_UINT_LEAST64 libint2::CGF1d< Axis >::max_key

static

Initial value:

=
      OriginDerivative<1u>::max_key * OriginDerivative<1u>::max_key *
          max_num_qn +
      1

◆ max_num_qn

template<CartesianAxis Axis>

const LIBINT2_UINT_LEAST64 libint2::CGF1d< Axis >::max_num_qn = CGShell::max_qn + 1

static

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 libint2::CGF1d< Axis >::key().

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

bfset.h

Public Types

Public Member Functions

Static Public Member Functions

Static Public Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ dec()

◆ inc()

◆ key()

◆ label()

◆ norm()

◆ num_bf()

Member Data Documentation

◆ max_key

◆ max_num_qn