G12NCCorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that do not require commutator integrals; this is more for temporary tests or quick implementation. More...

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

Inheritance diagram for sc::R12Technology::G12NCCorrelationFactor:

Public Types
typedef IntParamsG12::PrimitiveGeminal	PrimitiveGeminal
	Definitions of primitive and contracted Geminals.

typedef IntParamsG12::ContractedGeminal	ContractedGeminal

typedef std::vector< ContractedGeminal >	CorrelationParameters
	Vector of contracted 2 particle functions.

Public Member Functions
	G12NCCorrelationFactor (const CorrelationParameters &params, const Ref< GeminalDescriptor > &geminaldescriptor=0)

bool	equiv (const Ref< CorrelationFactor > &cf) const
	Implementation of CorrelationFactor::equiv()

unsigned int	nfunctions () const
	Reimplementation of CorrelationFactor::nfunctions()

const ContractedGeminal &	function (unsigned int c) const
	Returns contracted function c.

unsigned int	nprimitives (unsigned int c) const
	Reimplementation of CorrelationFactor::nprimitives()

const PrimitiveGeminal &	primitive (unsigned int c, unsigned int p) const
	Returns std::pair<primitive_parameter,coefficient> in primitive p of contraction c.

unsigned int	max_num_tbint_types () const
	Implementation of CorrelationFactor::max_num_tbint_types()

TwoBodyOper::type	tbint_type_f12 () const
	Reimplementation of CorrelationFactor::tbint_type_f12()

TwoBodyOper::type	tbint_type_f12eri () const
	Reimplementation of CorrelationFactor::tbint_type_f12eri()

TwoBodyOper::type	tbint_type_f12f12 () const
	Reimplementation of CorrelationFactor::tbint_type_f12f12()

TwoBodyOper::type	tbint_type_f12t1f12 () const
	Reimplementation of CorrelationFactor::tbint_type_f12t1f12()

TwoBodyOper::type	tbint_type_f12f12_anti () const
	Reimplementation of CorrelationFactor::tbint_type_f12f12_anti()

Ref< TwoBodyIntDescr >	tbintdescr (const Ref< Integral > &IF, unsigned int f) const
	Overload of CorrelationFactor::tbintdescr(f)

Ref< TwoBodyIntDescr >	tbintdescr (const Ref< Integral > &IF, unsigned int fbra, unsigned int fket) const
	Overload of CorrelationFactor::tbintdescr(fbra,fket)

double	value (unsigned int c, double r12) const
	Implementation of CorrelationFactor::value()

Public Member Functions inherited from sc::R12Technology::CorrelationFactor
	CorrelationFactor (const std::string &label, const Ref< GeminalDescriptor > &geminaldescriptor)
	Definitions of primitive and contracted Geminals.

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

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

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].

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.

Static Public Member Functions
static ContractedGeminal	product (const ContractedGeminal &A, const ContractedGeminal &B)

Additional Inherited Members
Protected Member Functions inherited from sc::R12Technology::CorrelationFactor
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Protected Attributes inherited from sc::R12Technology::CorrelationFactor
std::string	label_

Ref< GeminalDescriptor >	geminaldescriptor_

Detailed Description

G12NCCorrelationFactor stands for Gaussian geminals correlation factor, usable with methods that do not require commutator integrals; this is more for temporary tests or quick implementation.