A generic Horizontal Recurrence Relation: More...

#include <hrr.h>

Inheritance diagram for libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >:

Collaboration diagram for libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >:

Public Types
typedef RecurrenceRelation	ParentType

typedef BFSet	BasisFunctionType

typedef HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >	ThisType

typedef IntType	TargetType

typedef IntType	ChildType

typedef RecurrenceRelation::ExprType	ExprType
	A short alias.

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
BraketDirection	braket_direction () const override
	overrides RecurrenceRelation::braket_direction()

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

std::shared_ptr< TargetType >	target () const
	returns pointer to the target

std::shared_ptr< ChildType >	child (unsigned int i) const
	child(i) returns pointer to i-th child

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

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

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

std::string	spfunction_call (const std::shared_ptr< CodeContext > &context, const std::shared_ptr< ImplicitDimensions > &dims) const override
	Implementation of RecurrenceRelation::spfunction_call()

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 int	partindex_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)

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 ()
	is this recurrence relation parameterized by a direction.

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<class IntType, class BFSet, int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>
class libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >

A generic Horizontal Recurrence Relation:

|a b) = |a+1_i b-1_i) + AB_i |a b-1_i) + extra terms for derivative Gaussians

Int is the integral class. part specifies for which particle the angular momentum is shifted. Function a is assumed to gain quanta, function b loses quanta. loc_a and loc_b specify where functions a and b are located (bra or ket). pos_a and pos_b specify which function to be used (usually pos_a and pos_b are set to 0 to refer to the first function for this particle in this location).

Member Function Documentation

◆ braket_direction()

template<class IntType , class BFSet , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

BraketDirection libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::braket_direction ( ) const

inlineoverridevirtual

overrides RecurrenceRelation::braket_direction()

Reimplemented from libint2::RecurrenceRelation.

◆ directional()

template<class IntType , class BFSet , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

static bool libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::directional ( )

inlinestatic

is this recurrence relation parameterized by a direction.

the default is false if BasisFunctionSet is CGShell, true otherwise.

◆ Instance()

template<class IntType , class F , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

std::shared_ptr< HRR< IntType, F, part, loc_a, pos_a, loc_b, pos_b > > libint2::HRR< IntType, F, part, loc_a, pos_a, loc_b, pos_b >::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<class IntType , class BFSet , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

bool libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::is_simple ( ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::is_simple()

Implements libint2::RecurrenceRelation.

◆ num_children()

template<class IntType , class BFSet , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

unsigned int libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::num_children ( ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::num_children()

Implements libint2::RecurrenceRelation.

◆ rr_child()

template<class IntType , class BFSet , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

std::shared_ptr< DGVertex > libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::rr_child ( unsigned int i ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::child()

Implements libint2::RecurrenceRelation.

References libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::child().

◆ rr_target()

template<class IntType , class BFSet , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

std::shared_ptr< DGVertex > libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::rr_target ( ) const

inlineoverridevirtual

Implementation of RecurrenceRelation::target()

Implements libint2::RecurrenceRelation.

References libint2::HRR< IntType, BFSet, part, loc_a, pos_a, loc_b, pos_b >::target().

◆ spfunction_call()

template<class IntType , class F , int part, FunctionPosition loc_a, unsigned int pos_a, FunctionPosition loc_b, unsigned int pos_b>

std::string libint2::HRR< IntType, F, part, loc_a, pos_a, loc_b, pos_b >::spfunction_call	(	const std::shared_ptr< CodeContext > &	context,
		const std::shared_ptr< ImplicitDimensions > &	dims ) const