A heavy-duty map from one GaussianBasisSet to another GaussianBasisSet. More...

Inheritance diagram for sc::GaussianBasisSetMap:

Public Member Functions
	GaussianBasisSetMap (const Ref< GaussianBasisSet > &Source, const Ref< GaussianBasisSet > &Target)
	will throw if Source is not contained in Target

const Ref< GaussianBasisSet > &	source () const

const Ref< GaussianBasisSet > &	target () const

int	map_shell (int s) const
	maps shell s in Source to its location in Target

int	map_function (int f) const
	maps function f in Source to its location in Target

int	nfblock () const
	it is useful to organize sets of basis functions that are adjacent in Source and in Target. More...

int	fblock_to_function (int b) const
	returns the Source index of the first basis function in fblock b

int	fblock_size (int b) const
	the number of basis functions in fblock b

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...

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

RefCount &	operator= (const RefCount &)

Detailed Description

A heavy-duty map from one GaussianBasisSet to another GaussianBasisSet.

Can only be constructed if the original basis set is a subset of the target basis set.

Member Function Documentation

int sc::GaussianBasisSetMap::nfblock ( ) const

it is useful to organize sets of basis functions that are adjacent in Source and in Target.

These sets will be termed fblocks. Thus each fblock is has size of at least 1 and there is at least 1 fblock. This returns the number of fblocks.

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