PrimPairsLibint2 contains primitive pair data. More...

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

Inheritance diagram for sc::PrimPairsLibint2:

Public Member Functions
	PrimPairsLibint2 (const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &)

prim_pair_t *	prim_pair (unsigned int p1, unsigned int p2) const

double	P (unsigned int p1, unsigned int p2, unsigned int xyz) const

double	gamma (unsigned int p1, unsigned int p2) const

double	ovlp (unsigned int p1, unsigned int p2) 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...

Friends
class	ShellPairLibint2

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

RefCount &	operator= (const RefCount &)

Detailed Description

PrimPairsLibint2 contains primitive pair data.

The data can be viewed as a matrix, with row and column dimensions referring to the primitives of basis set 1 and 2, respectively. The ordering of primitives is in the order of appearance of shells in the basis sets.

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

src/lib/chemistry/qc/libint2/primpairs.h

Public Member Functions

Friends

Additional Inherited Members

Detailed Description