Collaboration diagram for mpqc::lcao::detail::FBOrbitalSpreadMinimizer:

Documentation

finds a stationary point of the Foster-Boys objective function

Public Member Functions
virtual	~FBOrbitalSpreadMinimizer ()=default

	FBOrbitalSpreadMinimizer (std::vector< Mat > const &ao_xyz, double convergence_threshold, size_t max_iter, int spread_exponent=2)

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

virtual mpqc::lcao::detail::FBOrbitalSpreadMinimizer::~FBOrbitalSpreadMinimizer ( )

virtualdefault

mpqc::lcao::detail::FBOrbitalSpreadMinimizer::FBOrbitalSpreadMinimizer	(	std::vector< Mat > const &	ao_xyz,
		double	convergence_threshold,
		size_t	max_iter,
		int	spread_exponent = `2`
	)

Parameters

[in]	ao_xyz	the {x,y,z} electric dipole integral matrices in AO basis
[in]	convergence_threshold	stop once maximum rotation angle (in rad) changes between iterations by less than this
[in]	max_iter	do not exceed this many iterations
[in]	spread_exponent	an integer specifying the exponent of spread quantity in the spread functional; currently supported values are 2 and 4.

bool mpqc::lcao::detail::FBOrbitalSpreadMinimizer::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 files: