libint2::CGShell1d< Axis > Class Template Reference

a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 . More...

#include <bfset.h>

Inheritance diagram for libint2::CGShell1d< Axis >:

Collaboration diagram for libint2::CGShell1d< Axis >:

Public Types
typedef CGF1d< Axis >	iter_type
	CGShell1d is a set CGF1d's.
typedef IncableBFSet	parent_type
Public Types inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >
typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType	KeyReturnType

Public Member Functions
	CGShell1d ()
	Default constructor makes a qn=0 shell.
	CGShell1d (unsigned int qn)
	CGShell1d (unsigned int qn[1])
	CGShell1d (const CGShell1d &source)
CGShell1d &	operator= (const CGShell1d &source)
	assignment
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")
bool	operator== (const CGShell1d &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< CGShell1d< Axis > >
	Contractable (const Contractable &source)
Contractable &	operator= (const Contractable &source)
bool	contracted () const
void	uncontract ()
void	contract ()

Static Public Member Functions
static CGShell1d	unit ()
	returns the unit shell (exponent=0, am=0, indicated by unit_=true)
Static Public Member Functions inherited from libint2::Contractable< CGShell1d< 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::CGShell1d< Axis >

a "shell" of 1D CGFs with quantum number L is a set of 1D CGFs with quantum numbers 0 .

. L

Note

This is very different from a CGShell which consists of CGFs with same "norm", distributed differently between axes. The notion of 1d shell is still useful because we want to compute integrals over all functions in the shell at once.

Just like with CGF1d, the axis is embedded into the type

Member Function Documentation

dec()

template<CartesianAxis Axis>

void libint2::CGShell1d< Axis >::dec ( unsigned int  dir, unsigned int  c = 1u  )

inlineoverridevirtual

Implementation of IncableBFSet::dec().

Implements libint2::IncableBFSet.

inc()

template<CartesianAxis Axis>

void libint2::CGShell1d< Axis >::inc ( unsigned int  dir, unsigned int  c = 1u  )

inlineoverridevirtual

Implementation of IncableBFSet::inc().

Implements libint2::IncableBFSet.

key()

template<CartesianAxis Axis>

LIBINT2_UINT_LEAST64 libint2::CGShell1d< Axis >::key ( ) const

inlineoverridevirtual

Implements Hashable<LIBINT2_UINT_LEAST64>::key()

Implements libint2::Hashable< LIBINT2_UINT_LEAST64, ComputeKey >.

References libint2::OriginDerivative< NDIM >::key(), libint2::CGShell1d< Axis >::max_num_qn, and libint2::CGShell1d< Axis >::print().

label()

template<CartesianAxis Axis>

std::string libint2::CGShell1d< 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::CGShell1d< Axis >::print().

norm()

template<CartesianAxis Axis>

unsigned int libint2::CGShell1d< Axis >::norm ( ) const

inlineoverridevirtual

Implements IncableBFSet::norm()

Implements libint2::IncableBFSet.

num_bf()

template<CartesianAxis Axis>

unsigned int libint2::CGShell1d< 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::CGShell1d< 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::CGShell1d< Axis >::key().

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

• bfset.h