ITR (Interelectron Transfer Relation) for 2-e ERI. More...

#include <itr_11_twoprep_11.h>

Inheritance diagram for libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >:

Collaboration diagram for libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >:

Public Types
typedef RecurrenceRelation	ParentType

typedef BFSet	BasisFunctionType

typedef ITR_11_TwoPRep_11	ThisType

typedef ERI< BFSet, TwoPRep, mType >	TargetType

typedef TargetType	ChildType

typedef RecurrenceRelation::ExprType	ExprType
	The type of expressions in which RecurrenceRelations result.

Public Types inherited from libint2::RecurrenceRelation
typedef RecurrenceRelation	this_type

typedef AlgebraicOperator< DGVertex >	ExprType
	Numerical expression of a recurrence relation is always expressed as an AlgebraicOperator<DGVertex>

Public Member Functions
int	partindex_direction () const
	overrides RecurrenceRelation::partindex_direction()

unsigned int	num_children () const override
	Implementation of RecurrenceRelation::num_children()

std::shared_ptr< DGVertex >	rr_target () const override
	Implementation of RecurrenceRelation::rr_target()

std::shared_ptr< DGVertex >	rr_child (unsigned int i) const override
	Implementation of RecurrenceRelation::rr_child()

bool	is_simple () const override
	Implementation of RecurrenceRelation::is_simple()

Public Member Functions inherited from libint2::RecurrenceRelation
const std::shared_ptr< ExprType > &	rr_expr () const
	Returns the expression.

virtual bool	invariant_type () const
	Returns true is the type of target and all children are exactly the same.

virtual BraketDirection	braket_direction () const

size_t	size_of_children () const

const std::string &	label () const
	label() returns a unique, short, descriptive label of this RR (e.g.

virtual std::string	description () const
	description() returns a verbose description of this RR

virtual void	generate_code (const std::shared_ptr< CodeContext > &context, const std::shared_ptr< ImplicitDimensions > &dims, const std::string &funcname, std::ostream &decl, std::ostream &def)
	Generate declaration and definition for the recurrence relation.

virtual void	generate_generic_code (const std::shared_ptr< CodeContext > &context, const std::shared_ptr< ImplicitDimensions > &dims, const std::string &funcname, std::ostream &decl, std::ostream &def)
	Generate declaration and definition for the recurrence relation using generic code (typically, a manually written code)

virtual std::string	spfunction_call (const std::shared_ptr< CodeContext > &context, const std::shared_ptr< ImplicitDimensions > &dims) const
	Generate a callback for this recurrence relation.

unsigned int	nflops () const
	Return the number of FLOPs per this recurrence relation.

void	inst_id (const SingletonStack< RecurrenceRelation, std::string >::InstanceID &i)
	RecurrenceRelation is managed by SingletonStack but doesn't need to keep track of instance ID.

Static Public Member Functions
static std::shared_ptr< ThisType >	Instance (const std::shared_ptr< TargetType > &, unsigned int dir=0)
	Use Instance() to obtain an instance of RR.

static bool	directional ()
	Default directionality.

Additional Inherited Members
Protected Member Functions inherited from libint2::RecurrenceRelation
void	add_expr (const std::shared_ptr< ExprType > &a, int minus=1)
	Adds a (or -a, if minus = -1) to expr_.

template<class RR >
bool	register_with_rrstack ()
	Registers with the stack.

Protected Attributes inherited from libint2::RecurrenceRelation
unsigned int	nflops_

std::string	label_

std::shared_ptr< ExprType >	expr_

Detailed Description

template<template< typename, typename, typename > class ERI, class BFSet, int part, FunctionPosition where>
class libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >

ITR (Interelectron Transfer Relation) for 2-e ERI.

part specifies for which particle the angular momentum is raised. where specifies whether the angular momentum is shifted in bra or ket. Class ERI specifies which particular implementation of ERI to use.

Member Function Documentation

◆ directional()

template<template< typename, typename, typename > class ERI, class BFSet , int part, FunctionPosition where>

static bool libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >::directional ( )

inlinestatic

Default directionality.

is this recurrence relation parameterized by a direction. the default is false if BasisFunctionSet is CGShell, true otherwise.

◆ Instance()

template<template< typename, typename, typename > class ERI, class F , int part, FunctionPosition where>

std::shared_ptr< ITR_11_TwoPRep_11< ERI, F, part, where > > libint2::ITR_11_TwoPRep_11< ERI, F, part, where >::Instance	(	const std::shared_ptr< TargetType > &	Tint,
		unsigned int	dir = 0 )

static

Use Instance() to obtain an instance of RR.

This function is provided to avoid issues with getting a std::shared_ptr from constructor (as needed for registry to work).

dir specifies which quantum number of a and b is shifted. For example, dir can be 0 (x), 1(y), or 2(z) if F is a Cartesian Gaussian.

◆ is_simple()

template<template< typename, typename, typename > class ERI, class BFSet , int part, FunctionPosition where>

bool libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >::is_simple ( ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::is_simple()

Implements libint2::RecurrenceRelation.

◆ num_children()

template<template< typename, typename, typename > class ERI, class BFSet , int part, FunctionPosition where>

unsigned int libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >::num_children ( ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::num_children()

Implements libint2::RecurrenceRelation.

◆ partindex_direction()

template<template< typename, typename, typename > class ERI, class BFSet , int part, FunctionPosition where>

int libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >::partindex_direction ( ) const

inlinevirtual

overrides RecurrenceRelation::partindex_direction()

Reimplemented from libint2::RecurrenceRelation.

◆ rr_child()

template<template< typename, typename, typename > class ERI, class BFSet , int part, FunctionPosition where>

std::shared_ptr< DGVertex > libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >::rr_child ( unsigned int i ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::rr_child()

Implements libint2::RecurrenceRelation.

◆ rr_target()

template<template< typename, typename, typename > class ERI, class BFSet , int part, FunctionPosition where>

std::shared_ptr< DGVertex > libint2::ITR_11_TwoPRep_11< ERI, BFSet, part, where >::rr_target ( ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::rr_target()

Implements libint2::RecurrenceRelation.

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

itr_11_twoprep_11.h

Public Types

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ directional()

◆ Instance()

◆ is_simple()

◆ num_children()

◆ partindex_direction()

◆ rr_child()

◆ rr_target()