Determines the clustering of shells based on k-means clustering. More...

Public Types
using	Shell = sc::GaussianBasisSet::Shell

using	Atom = KCluster::Atom

using	ShellRange = std::vector< std::size_t >
	Each element represents the shell a new tile starts on. More...

using	Vector3 = KCluster::Vector3

Public Member Functions
	ShellOrder (const sc::Ref< sc::GaussianBasisSet > &basis)
	Initializes ShellOrder with the atoms from the molecule and the shells from the basis.

std::vector< Shell >	ordered_shells (std::size_t nclusters, const sc::GaussianBasisSet *new_parent_basis)
	Returns a list of shells ordered by which cluster they belong to. More...

std::vector< KCluster > &	get_clusters (std::size_t nclusters)

ShellRange	shell_ranges () const
	Returns a a ShellRange which specifies what shell each tile starts on.

Detailed Description

Determines the clustering of shells based on k-means clustering.

Member Typedef Documentation

using mpqc::TA::ShellOrder::ShellRange = std::vector<std::size_t>

Each element represents the shell a new tile starts on.

So if the vector looks like | 0, 5, 6 ) then tile 0 is from 0-4, tile 1 has 5, tile 3 has 6.

std::vector<Shell> mpqc::TA::ShellOrder::ordered_shells	(	std::size_t	nclusters,
		const sc::GaussianBasisSet *	new_parent_basis
	)

inline

Returns a list of shells ordered by which cluster they belong to.

Must pass in the new basis so the shells get the correct parent.

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