sc::IntegralSetDescr< IntEval > Class Template Reference

IntegralSetDescr contains all information necessary to construct an IntEval object that computes a particular set of integrals using an Integral factory. More...

#include <chemistry/qc/basis/intdescr.h>

Inheritance diagram for sc::IntegralSetDescr< IntEval >:

Public Member Functions
virtual const Ref< Integral > &	factory () const =0
	the factory used to create integral evaluator
virtual Ref< IntEval >	inteval () const =0
	call appropriate method to produce TwoBodyInt corresponding to this Set
virtual unsigned int	num_sets () const =0
	how many integral sets
virtual Ref< IntParams >	params () const =0
	optional parameters that determine the operator set (e.g., geminal exponents, etc.)
virtual IntEvalToOperSetType< IntEval >::value	operset () const =0
	the type of the operator set
virtual unsigned int	intset (TwoBodyOper::type t) const =0
	Maps integral set t to its index in this set.
virtual TwoBodyOper::type	intset (unsigned int t) const =0
	Maps integral set t to its TwoBodyOper::type.
Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.
int	lock_ptr () const
	Lock this object.
int	unlock_ptr () const
	Unlock this object.
void	use_locks (bool inVal)
	start and stop using locks on this object
refcount_t	nreference () const
	Return the reference count.
refcount_t	reference ()
	Increment the reference count and return the new count.
refcount_t	dereference ()
	Decrement the reference count and return the new count.
int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Detailed Description

template<typename IntEval>
class sc::IntegralSetDescr< IntEval >

IntegralSetDescr contains all information necessary to construct an IntEval object that computes a particular set of integrals using an Integral factory.

This means that it must provide all parameters necessary to construct such set (i.e. geminal exponents, etc.). It also allows to programmatically (at runtime) to examine the set (i.e. ask what is the first integral type?).

Template Parameters

IntEval

the base evaluator type (e.g. TwoBodyInt) for all integrals in the integral set.

Member Function Documentation

factory()

template<typename IntEval >

virtual const Ref< Integral > & sc::IntegralSetDescr< IntEval >::factory ( ) const

pure virtual

the factory used to create integral evaluator

Implemented in sc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet >, and sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

inteval()

template<typename IntEval >

virtual Ref< IntEval > sc::IntegralSetDescr< IntEval >::inteval ( ) const

pure virtual

call appropriate method to produce TwoBodyInt corresponding to this Set

Implemented in sc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet >, and sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

intset() [1/2]

template<typename IntEval >

virtual unsigned int sc::IntegralSetDescr< IntEval >::intset ( TwoBodyOper::type t ) const

pure virtual

Maps integral set t to its index in this set.

Implemented in sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

intset() [2/2]

template<typename IntEval >

virtual TwoBodyOper::type sc::IntegralSetDescr< IntEval >::intset ( unsigned int t ) const

pure virtual

Maps integral set t to its TwoBodyOper::type.

Implemented in sc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet >, and sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

num_sets()

template<typename IntEval >

virtual unsigned int sc::IntegralSetDescr< IntEval >::num_sets ( ) const

pure virtual

how many integral sets

Implemented in sc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet >, and sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

operset()

template<typename IntEval >

virtual IntEvalToOperSetType< IntEval >::value sc::IntegralSetDescr< IntEval >::operset ( ) const

pure virtual

the type of the operator set

Implemented in sc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet >, and sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

params()

template<typename IntEval >

virtual Ref< IntParams > sc::IntegralSetDescr< IntEval >::params ( ) const

pure virtual

optional parameters that determine the operator set (e.g., geminal exponents, etc.)

Implemented in sc::OneBodyNCenterIntDescr< NumCenters, OneBodyIntSet >, and sc::TwoBodyNCenterIntDescr< NumCenters, TwoBodyIntSet >.

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

• src/lib/chemistry/qc/basis/intdescr.h