Collaboration diagram for mpqc::lcao::detail::EROrbitalSpreadMinimizer< Tile, Policy >:

Documentation

finds a stationary point of the Edmiston-Ruedenberg objective function

Public Member Functions
virtual	~EROrbitalSpreadMinimizer ()=default

	EROrbitalSpreadMinimizer (double convergence_threshold, size_t max_iter, std::shared_ptr< mpqc::lcao::WavefunctionWorld > passed_wfn_world)

bool	compute (Mat &Cm, Mat &U) const final

Additional Inherited Members
Public Types inherited from mpqc::lcao::detail::OrbitalSpreadMinimizer
using	Mat = Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor >

Constructor & Destructor Documentation

template<typename Tile , typename Policy >

virtual mpqc::lcao::detail::EROrbitalSpreadMinimizer< Tile, Policy >::~EROrbitalSpreadMinimizer ( )

virtualdefault

template<typename Tile , typename Policy >

mpqc::lcao::detail::EROrbitalSpreadMinimizer< Tile, Policy >::EROrbitalSpreadMinimizer	(	double	convergence_threshold,
		size_t	max_iter,
		std::shared_ptr< mpqc::lcao::WavefunctionWorld >	passed_wfn_world
	)

Parameters

[in]	convergence_threshold	stop once maximum roatation angle (in rad) is less than this value
[in]	max_iter	do not exceed this many iterations
[in]	passed_wfn_world	pointer to the world for getting integrals

template<typename Tile , typename Policy >

bool mpqc::lcao::detail::EROrbitalSpreadMinimizer< Tile, Policy >::compute	(	Mat &	Cm,
		Mat &	U
	)		const

finalvirtual

finds a stationary point of a spread functional

Parameters

[in,out]	Cm	on input: orbitals to be localized; on output: localized LCAOs
[out]	U	transformation matrix converting original to localized LCAOs

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