mpqc::lcao::OrbitalLocalizer< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::OrbitalLocalizer< Tile, Policy >

Localizes orbitals using LCAO-specific info (e.g. AO-basis operators)

Public Member Functions
virtual	~OrbitalLocalizer ()=default
virtual TA::DistArray< Tile, Policy >	compute (TA::DistArray< Tile, Policy > const &C, size_t ncols_of_C_to_skip=0) const =0
TA::DistArrayVector< Tile, Policy >	compute (TA::DistArrayVector< Tile, Policy > const &C, size_t ncols_of_C_to_skip=0) const

Constructor & Destructor Documentation

~OrbitalLocalizer()

template<typename Tile , typename Policy >

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

virtualdefault

Member Function Documentation

compute() [1/2]

template<typename Tile , typename Policy >

virtual TA::DistArray<Tile, Policy> mpqc::lcao::OrbitalLocalizer< Tile, Policy >::compute ( TA::DistArray< Tile, Policy > const &  C, size_t  ncols_of_C_to_skip = 0  ) const

pure virtual

Parameters

[in]	C	input LCAOs
[in]	ncols_of_C_to_skip	the number of columns of C to keep non-localized

Returns

transformation matrix U that converts C to localized LCAOs

Implemented in mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >.

compute() [2/2]

template<typename Tile , typename Policy >

TA::DistArrayVector< Tile, Policy > mpqc::lcao::OrbitalLocalizer< Tile, Policy >::compute	(	TA::DistArrayVector< Tile, Policy > const &	C,
		size_t	ncols_of_C_to_skip = 0
	)		const

Parameters

[in]	C	input LCAOs
[in]	ncols_of_C_to_skip	the number of columns of C to keep non-localized

Returns

transformation matrix U that converts C to localized LCAOs

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

• mpqc/chemistry/qc/lcao/scf/fwd.h
• mpqc/chemistry/qc/lcao/scf/orbital_localization.h
• mpqc/chemistry/qc/lcao/scf/orbital_localization.ipp