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.
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

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: