This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron. More...

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

Inheritance diagram for sc::TwoBodyInt:

Public Member Functions
int	nbasis () const
	Return the number of basis functions on center one.

int	nbasis1 () const
	Return the number of basis functions on center one.

int	nbasis2 () const
	Return the number of basis functions on center two.

int	nbasis3 () const
	Return the number of basis functions on center three.

int	nbasis4 () const
	Return the number of basis functions on center four.

int	nshell () const
	Return the number of shells on center one.

int	nshell1 () const
	Return the number of shells on center one.

int	nshell2 () const
	Return the number of shells on center two.

int	nshell3 () const
	Return the number of shells on center three.

int	nshell4 () const
	Return the number of shells on center four.

Ref< GaussianBasisSet >	basis (size_t c=0) const
	Return the basis set on center `c`. More...

Ref< GaussianBasisSet >	basis1 () const
	Return the basis set on center one.

Ref< GaussianBasisSet >	basis2 () const
	Return the basis set on center two.

Ref< GaussianBasisSet >	basis3 () const
	Return the basis set on center three.

Ref< GaussianBasisSet >	basis4 () const
	Return the basis set on center four.

virtual TwoBodyOperSet::type	type () const =0
	Returns the type of the operator set that this object computes. More...

virtual const Ref< TwoBodyOperSetDescr > &	descr () const =0
	return the operator set descriptor

virtual const double *	buffer (TwoBodyOper::type type=TwoBodyOper::eri) const
	The computed shell integrals will be put in the buffer returned by this member. More...

virtual void	compute_shell (int, int, int, int)=0
	Given four shell indices, integrals will be computed and placed in the buffer. More...

std::pair< std::map< TwoBodyOper::type, const double * >, std::array< unsigned long, 4 > >	compute_shell_arrays (int, int, int, int)
	Given four shell indices, supported two body integral types are computed and returned. More...

virtual int	log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0
	Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell. More...

double	shell_bound (int=-1, int=-1, int=-1, int=-1)
	Return the maximum magnitude of any integral in a shell block obtained from compute_shell. More...

virtual int	redundant () const
	If redundant is true, then keep redundant integrals in the buffer. More...

virtual void	set_redundant (int i)
	See redundant().

virtual void	set_integral_storage (size_t storage)
	This storage is used to cache computed integrals.

virtual bool	cloneable () const
	Return true if the clone member can be called. More...

virtual Ref< TwoBodyInt >	clone ()
	Returns a clone of this. More...

Integral *	integral () const
	Return the integral factory that was used to create this object.

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. More...

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

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Protected Member Functions
	TwoBodyInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3, const Ref< GaussianBasisSet > &bs4)

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

RefCount &	operator= (const RefCount &)

Protected Attributes
Integral *	integral_

Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

Ref< GaussianBasisSet >	bs3_

Ref< GaussianBasisSet >	bs4_

double *	buffer_

int	redundant_

Detailed Description

This is an abstract base type for classes that compute integrals involving two electrons and 2 functions per electron.

Member Function Documentation

◆ basis()

Ref<GaussianBasisSet> sc::TwoBodyInt::basis ( size_t c = 0 ) const

Return the basis set on center c.

Parameters

[in] c center index, in [0,3]; default = 0 (first center)

Returns: (pointer to) the basis set object on the center c

◆ buffer()

virtual const double* sc::TwoBodyInt::buffer ( TwoBodyOper::type type = TwoBodyOper::eri ) const

virtual

The computed shell integrals will be put in the buffer returned by this member.

Some TwoBodyInt specializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned.

Reimplemented in sc::TwoBodyIntLibint2.

Referenced by sc::LocalGBuild< T >::run().

◆ clone()

virtual Ref<TwoBodyInt> sc::TwoBodyInt::clone ( )

virtual

Returns a clone of this.

The default implementation throws an exception.

Reimplemented in sc::TwoBodyIntLibint2, and sc::TwoBodyIntV3.

◆ cloneable()

virtual bool sc::TwoBodyInt::cloneable ( ) const

virtual

Return true if the clone member can be called.

The default implementation returns false.

Reimplemented in sc::TwoBodyIntLibint2, and sc::TwoBodyIntV3.

◆ compute_shell()

virtual void sc::TwoBodyInt::compute_shell	(	int	,
		int	,
		int	,
		int
	)

pure virtual

Given four shell indices, integrals will be computed and placed in the buffer.

The first two indices correspond to electron 1 and the second two indices correspond to electron 2.

Implemented in sc::TwoBodyIntLibint2, and sc::TwoBodyIntV3.

Referenced by sc::LocalGBuild< T >::run().

◆ compute_shell_arrays()

std::pair<std::map<TwoBodyOper::type,const double*>,std::array<unsigned long,4> > sc::TwoBodyInt::compute_shell_arrays	(	int	,
		int	,
		int	,
		int
	)

Given four shell indices, supported two body integral types are computed and returned.

The first two indices correspond to electron 1 and the second two indices correspond to electron 2. This is used in the python interface where the return type is automatically converted to a map of numpy arrays.

◆ log2_shell_bound()

virtual int sc::TwoBodyInt::log2_shell_bound	(	int	= `-1`,
		int	= `-1`,
		int	= `-1`,
		int	= `-1`
	)

pure virtual

Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.

An index of -1 for any argument indicates any shell.

Implemented in sc::TwoBodyIntLibint2, and sc::TwoBodyIntV3.

Referenced by sc::LocalGBuild< T >::run().

◆ redundant()

virtual int sc::TwoBodyInt::redundant ( ) const

inlinevirtual

If redundant is true, then keep redundant integrals in the buffer.

The default is true.

◆ shell_bound()

double sc::TwoBodyInt::shell_bound	(	int	= `-1`,
		int	= `-1`,
		int	= `-1`,
		int	= `-1`
	)

Return the maximum magnitude of any integral in a shell block obtained from compute_shell.

An index of -1 for any argument indicates any shell.

◆ type()

virtual TwoBodyOperSet::type sc::TwoBodyInt::type ( ) const

pure virtual

Returns the type of the operator set that this object computes.

this function is necessary to describe the computed integrals (their number, symmetries, etc.) and/or to implement cloning.

Implemented in sc::TwoBodyIntLibint2, and sc::TwoBodyIntV3.

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

src/lib/chemistry/qc/basis/tbint.h

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Function Documentation

◆ basis()

◆ buffer()

◆ clone()

◆ cloneable()

◆ compute_shell()

◆ compute_shell_arrays()

◆ log2_shell_bound()

◆ redundant()

◆ shell_bound()

◆ type()