G12NCLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals (formulation without commutators). More...

#include <chemistry/qc/libint2/g12nc.h>

Inheritance diagram for sc::G12NCLibint2:

Public Member Functions
	G12NCLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage, const ContractedGeminal &gbra, const ContractedGeminal &gket)
	When integrals with 1 geminal are needed, gket should be IntParamsG12::null_geminal.

double *	buffer (unsigned int t) const
	Returns the location of the buffer with target integrals.

void	compute_quartet (int , int , int , int )
	Evaluate the target quartet of integrals.

Public Member Functions inherited from sc::Int2eLibint2
	Int2eLibint2 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, size_t storage)

virtual Ref< Int2eLibint2 >	clone ()
	"clones" this engine, all precomputed data is shallow-copied

void	bounds (const Ref< Log2Bounds > &)
	provides the bounds evaluator for log2_bound

const Ref< Log2Bounds > &	bounds () const
	returns the bounds evaluator for log2_bound

size_t	storage_used () const
	Reports how much storage is actually used at a given time.

int	redundant () const
	Whether redundant integrals are returned.

void	set_redundant (int flag)
	Set redundant flag.

int	permute () const
	Whether shells can be permuted.

void	set_permute (int flag)
	Set shell permutation flag.

virtual int	log2_bound (int s1, int s2, int s3, int s4)
	Computes log2 bound.

Ref< GaussianBasisSet >	basis ()

Ref< GaussianBasisSet >	basis1 ()

Ref< GaussianBasisSet >	basis2 ()

Ref< GaussianBasisSet >	basis3 ()

Ref< GaussianBasisSet >	basis4 ()

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 size_t	storage_required (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)

Additional Inherited Members
Protected Member Functions inherited from sc::Int2eLibint2
void	check_storage_ () const

void	transform_contrquartets_ (double , double )

void	norm_contrcart1_ (double *data)

template<unsigned int ntypes>
void	norm_contrcart_ (double *data)

void	sort_contrquartets_to_shellquartet_ (double , double )

void	permute_target_ (double , double , int, int, int)

void	permute_1234_to_1243_ (double , double )

void	permute_1234_to_2134_ (double , double )

void	permute_1234_to_2143_ (double , double )

void	permute_1234_to_3412_ (double , double )

void	permute_1234_to_3421_ (double , double )

void	permute_1234_to_4312_ (double , double )

void	permute_1234_to_4321_ (double , double )

void	get_nonredundant_ints_ (double , double , int, int, int)

	Int2eLibint2 (const Int2eLibint2 &other)
	shallow-copies `other`

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

RefCount &	operator= (const RefCount &)

Static Protected Member Functions inherited from sc::Int2eLibint2
static size_t	storage_required_ (const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0)

Protected Attributes inherited from sc::Int2eLibint2
Integral *	integral_

Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< GaussianBasisSet >	bs3_

Ref< GaussianBasisSet >	bs4_

Ref< Log2Bounds >	bounds_

GaussianShell *	int_shell1_

GaussianShell *	int_shell2_

GaussianShell *	int_shell3_

GaussianShell *	int_shell4_

int	permute_

int	redundant_

size_t	storage_

size_t	storage_used_

std::vector< double >	tformbuf_

Detailed Description

G12NCLibint2 is a specialization of Int2eLibint2 that computes two-electron integrals specific to explicitly correlated methods which use Gaussian geminals (formulation without commutators).

G12NCLibint2 can compute integrals with 1 or 2 geminals. All 2-geminal integrals can be represented as 1-geminals integrals of a product of the original 2 geminals. For example, overlap of 2 geminals (g12*g12') is directly reduced to an integral over 1 geminal (G12) whose exponent is a sum of exponents of g12 and g12'. The following integrals over 2 geminals are needed:

g12*g12' = G12. Returned as r12_0_g12.
[g12,[t1,g12']] = -2 exp(g12) * exp(g12') r12^2 G12. Returned as g12t1g12.
Since g12[ti,g12'] - g12'[ti,g12] = [ti,G12] * (exp(g12') - exp(g12))/(exp(g12')+exp(g12)), need to compute (exp(g12') - exp(g12))/(exp(g12')+exp(g12)) * G12. Returned as anti_g12g12.

Member Function Documentation

◆ buffer()

double * sc::G12NCLibint2::buffer ( unsigned int ) const

inlinevirtual

Returns the location of the buffer with target integrals.

Implements sc::Int2eLibint2.

◆ compute_quartet()

void sc::G12NCLibint2::compute_quartet	(	int *	,
		int *	,
		int *	,
		int *	)

virtual

Evaluate the target quartet of integrals.

Implements sc::Int2eLibint2.

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

src/lib/chemistry/qc/libint2/g12nc.h
src/lib/chemistry/qc/libint2/g12nc_quartet_data.h

Public Member Functions

Static Public Member Functions

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ buffer()

◆ compute_quartet()