sc::OneBodyOneCenterInt Class Reference

OneBodyOneCenterInt 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::OneBodyOneCenterInt:

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	nshell () const
	Return the number of shells on center one.
int	nshell1 () const
	Return the number of shells on the center one.
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.
const double *	buffer () const
	Returns the buffer where the integrals are placed.
virtual void	compute_shell (int)=0
	Computes the integrals for basis functions on the given shell.
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< OneBodyOneCenterInt >	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
	OneBodyOneCenterInt (Integral *integral, const Ref< GaussianBasisSet > &b1)
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Protected Attributes
Integral *	integral_
Ref< GaussianBasisSet >	bs1_
double *	buffer_

Detailed Description

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

Member Function Documentation

basis()

Ref<GaussianBasisSet> sc::OneBodyOneCenterInt::basis

(

size_t

c

)

const

Return the basis set on center one.

Parameters

[in]

c

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

Returns

(pointer to) the basis set object on center c

clone()

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

virtual

Returns a clone of this.

The default implementation throws an exception.

cloneable()

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

virtual

Return true if the clone member can be called.

The default implementation returns false.

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

• src/lib/chemistry/qc/basis/obint.h