CorrelationFactor is a set of one or more two-particle functions of the interparticle distance. More...

#include <chemistry/qc/mbptr12/r12technology.h>

Inheritance diagram for sc::R12Technology::CorrelationFactor:

Public Member Functions
	CorrelationFactor (const std::string &label, const Ref< GeminalDescriptor > &geminaldescriptor)
	Definitions of primitive and contracted Geminals.

virtual bool	equiv (const Ref< CorrelationFactor > &cf) const =0

const std::string &	label () const
	Returns label.

virtual unsigned int	nfunctions () const
	Returns the number of contracted two-particle functions in the set.

virtual unsigned int	nprimitives (unsigned int c) const
	Returns the number of primitive functions in contraction c.

virtual double	value (unsigned int c, double r12) const =0
	Computes value of function c when electrons are at distance r12.

virtual Ref< TwoBodyIntDescr >	tbintdescr (const Ref< Integral > &IF, unsigned int f) const
	Returns TwoBodyIntDescr needed to compute matrix elements where correlation function f appears in either bra or ket only.

virtual Ref< TwoBodyIntDescr >	tbintdescr (const Ref< Integral > &IF, unsigned int fbra, unsigned int fket) const
	Returns TwoBodyIntDescr needed to compute matrix elements where correlation functions fbra and fket appear in bra or ket, respectively.

virtual unsigned int	max_num_tbint_types () const =0
	Returns the maximum number of two-body integral types produced by the appropriate integral evaluator.

virtual TwoBodyOper::type	tbint_type_eri () const
	Returns TwoBodyOper::type corresponding to electron repulsion integrals.

virtual TwoBodyOper::type	tbint_type_f12 () const
	Returns TwoBodyOper::type corresponding to integrals over correlation operator.

virtual TwoBodyOper::type	tbint_type_t1f12 () const
	Returns TwoBodyOper::type corresponding to integrals over [T1,f12].

virtual TwoBodyOper::type	tbint_type_t2f12 () const
	Returns TwoBodyOper::type corresponding to integrals over [T2,f12].

virtual TwoBodyOper::type	tbint_type_f12eri () const
	Returns TwoBodyOper::type corresponding to integrals over f12/r12.

virtual TwoBodyOper::type	tbint_type_f12f12 () const
	Returns TwoBodyOper::type corresponding to integrals over f12^2.

virtual TwoBodyOper::type	tbint_type_f12t1f12 () const
	Returns TwoBodyOper::type corresponding to integrals over [f12,[T1,f12]].

virtual TwoBodyOper::type	tbint_type_f12f12_anti () const
	Returns TwoBodyOper::type corresponding to integrals over f12*f12' antisymmetrized wrt exponents, i.e.

void	print (std::ostream &os=ExEnv::out0()) const
	print the correlation factor

Ref< GeminalDescriptor >	geminaldescriptor ()

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.

Protected Member Functions
virtual void	print_params (std::ostream &os, unsigned int f) const
	Print out parameters of function f. Base implementation prints nothing.

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes
std::string	label_

Ref< GeminalDescriptor >	geminaldescriptor_

Detailed Description

CorrelationFactor is a set of one or more two-particle functions of the interparticle distance.

Each function may be a primitive function or a contraction of several functions.

Constructor & Destructor Documentation

◆ CorrelationFactor()

sc::R12Technology::CorrelationFactor::CorrelationFactor	(	const std::string &	label,
		const Ref< GeminalDescriptor > &	geminaldescriptor )

Definitions of primitive and contracted Geminals.

Vector of contracted 2 particle functions

Member Function Documentation

◆ equiv()

virtual bool sc::R12Technology::CorrelationFactor::equiv ( const Ref< CorrelationFactor > & cf ) const

pure virtual

Implemented in sc::R12Technology::G12CorrelationFactor, sc::R12Technology::G12NCCorrelationFactor, sc::R12Technology::NullCorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ max_num_tbint_types()

virtual unsigned int sc::R12Technology::CorrelationFactor::max_num_tbint_types ( ) const

pure virtual

Returns the maximum number of two-body integral types produced by the appropriate integral evaluator.

Implemented in sc::R12Technology::G12CorrelationFactor, sc::R12Technology::G12NCCorrelationFactor, sc::R12Technology::NullCorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ nfunctions()

virtual unsigned int sc::R12Technology::CorrelationFactor::nfunctions ( ) const

virtual

Returns the number of contracted two-particle functions in the set.

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::G12NCCorrelationFactor.

◆ nprimitives()

virtual unsigned int sc::R12Technology::CorrelationFactor::nprimitives ( unsigned int c ) const

virtual

Returns the number of primitive functions in contraction c.

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::G12NCCorrelationFactor.

◆ tbint_type_f12()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_f12 ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over correlation operator.

Reimplemented in sc::R12Technology::G12CorrelationFactor, sc::R12Technology::G12NCCorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ tbint_type_f12eri()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_f12eri ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over f12/r12.

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::G12NCCorrelationFactor.

◆ tbint_type_f12f12()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_f12f12 ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over f12^2.

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::G12NCCorrelationFactor.

◆ tbint_type_f12f12_anti()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_f12f12_anti ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over f12*f12' antisymmetrized wrt exponents, i.e.

f12*f12' (exp(f12')-exp(f12))/(exp(f12')+exp(f12))

Reimplemented in sc::R12Technology::G12NCCorrelationFactor.

◆ tbint_type_f12t1f12()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_f12t1f12 ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over [f12,[T1,f12]].

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::G12NCCorrelationFactor.

◆ tbint_type_t1f12()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_t1f12 ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over [T1,f12].

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ tbint_type_t2f12()

virtual TwoBodyOper::type sc::R12Technology::CorrelationFactor::tbint_type_t2f12 ( ) const

virtual

Returns TwoBodyOper::type corresponding to integrals over [T2,f12].

Reimplemented in sc::R12Technology::G12CorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ tbintdescr() [1/2]

virtual Ref< TwoBodyIntDescr > sc::R12Technology::CorrelationFactor::tbintdescr	(	const Ref< Integral > &	IF,
		unsigned int	f ) const

virtual

Returns TwoBodyIntDescr needed to compute matrix elements where correlation function f appears in either bra or ket only.

Reimplemented in sc::R12Technology::G12CorrelationFactor, sc::R12Technology::G12NCCorrelationFactor, sc::R12Technology::NullCorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ tbintdescr() [2/2]

virtual Ref< TwoBodyIntDescr > sc::R12Technology::CorrelationFactor::tbintdescr	(	const Ref< Integral > &	IF,
		unsigned int	fbra,
		unsigned int	fket ) const

virtual

Returns TwoBodyIntDescr needed to compute matrix elements where correlation functions fbra and fket appear in bra or ket, respectively.

Reimplemented in sc::R12Technology::G12CorrelationFactor, sc::R12Technology::G12NCCorrelationFactor, sc::R12Technology::NullCorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

◆ value()

virtual double sc::R12Technology::CorrelationFactor::value	(	unsigned int	c,
		double	r12 ) const

pure virtual

Computes value of function c when electrons are at distance r12.

Implemented in sc::R12Technology::G12CorrelationFactor, sc::R12Technology::G12NCCorrelationFactor, sc::R12Technology::NullCorrelationFactor, and sc::R12Technology::R12CorrelationFactor.

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

src/lib/chemistry/qc/mbptr12/r12technology.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ CorrelationFactor()

Member Function Documentation

◆ equiv()

◆ max_num_tbint_types()

◆ nfunctions()

◆ nprimitives()

◆ tbint_type_f12()

◆ tbint_type_f12eri()

◆ tbint_type_f12f12()

◆ tbint_type_f12f12_anti()

◆ tbint_type_f12t1f12()

◆ tbint_type_t1f12()

◆ tbint_type_t2f12()

◆ tbintdescr() [1/2]

◆ tbintdescr() [2/2]

◆ value()