libint2::CGF1d< Axis > Class Template Reference

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. More...
unsigned int	num_bf () const override
	Returns the number of basis functions in the set (always 1) More...
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(). More...
void	dec (unsigned int dir, unsigned int c=1u) override
	Implementation of IncableBFSet::dec(). More...
unsigned int	norm () const override
	Implements IncableBFSet::norm() More...
LIBINT2_UINT_LEAST64	key () const override
	Implements Hashable<LIBINT2_UINT_LEAST64>::key() More...
void	print (std::ostream &os=std::cout) const
	Print out the content.
bool	is_unit () const
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< 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). More...
static const LIBINT2_UINT_LEAST64	max_key = OriginDerivative<1u>::max_key * OriginDerivative<1u>::max_key * max_num_qn + 1

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_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().

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

• bfset.h