OneBodyInt is an abstract base class for objects that compute integrals between two basis functions. More...

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

Inheritance diagram for sc::OneBodyInt:

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

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

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

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

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

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

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

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

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

const double *	buffer () const
	Returns the buffer where the integrals are placed.

virtual void	compute_shell (int, int)=0
	Computes the integrals between basis functions in the given shell pair.

std::pair< const double *, std::array< unsigned long, 2 > >	compute_shell_array (int, int)
	Computes the integrals between basis functions in the given shell pair. More...

virtual void	reinitialize ()
	This is called for one body integrals that take data to let them know that the data they reference has changed.

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

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

Integral *	integral () const

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
	OneBodyInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2=0)

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

RefCount &	operator= (const RefCount &)

Protected Attributes
Integral *	integral_

Ref< GaussianBasisSet >	bs1_

Ref< GaussianBasisSet >	bs2_

double *	buffer_

Detailed Description

OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.

Member Function Documentation

◆ basis()

Ref<GaussianBasisSet> sc::OneBodyInt::basis ( size_t c ) const

Return the basis set on center one.

Parameters

[in] c center index, in [0,1]; default = 0 (first center)

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

◆ clone()

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

virtual

Returns a clone of this.

The default implementation throws an exception.

Reimplemented in sc::OneBodyIntLibint2, and sc::OneBodyIntV3.

◆ cloneable()

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

virtual

Return true if the clone member can be called.

The default implementation returns false.

Reimplemented in sc::OneBodyIntLibint2, and sc::OneBodyIntV3.

◆ compute_shell_array()

std::pair<const double *, std::array<unsigned long, 2> > sc::OneBodyInt::compute_shell_array	(	int	,
		int
	)

Computes the integrals between basis functions in the given shell pair.

This is used in the python interface where the return type is automatically converted to a numpy array.

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

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

Public Member Functions