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

Documentation

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

Performs Foster-Boys localization (see J. Foster and S. Boys, Rev Mod Phys 32, 300 (1960)).

Public Types
using	base_type = JacobiOrbitalLocalizer< Tile, Policy, detail::FBOrbitalSpreadMinimizer >

Public Member Functions
	FBLocalizer (const KeyVal &kv)
	FBLocalizer (int max_iter, double target_precision, int spread_exponent, const std::vector< math::Matrix< typename Tile::value_type >> &mu_eig)
	for unit-testing only More...

Member Typedef Documentation

base_type

template<typename Tile , typename Policy >

using mpqc::lcao::FBLocalizer< Tile, Policy >::base_type = JacobiOrbitalLocalizer<Tile, Policy, detail::FBOrbitalSpreadMinimizer>

Constructor & Destructor Documentation

FBLocalizer() [1/2]

template<typename Tile , typename Policy >

mpqc::lcao::FBLocalizer< Tile, Policy >::FBLocalizer ( const KeyVal &  kv )

explicit

KeyVal constructor for FBLocalizer

Parameters

kv	the KeyVal object; it will be queried for all keywords of JacobiOrbitalLocalizer and the following additional keywords: Keyword Type Default Description spread_exponent int 2 an integer specifying the exponent of spread quantity in the spread functional; currently supported values are 2 and 4

FBLocalizer() [2/2]

template<typename Tile , typename Policy >

mpqc::lcao::FBLocalizer< Tile, Policy >::FBLocalizer	(	int	max_iter,
		double	target_precision,
		int	spread_exponent,
		const std::vector< math::Matrix< typename Tile::value_type >> &	mu_eig
	)

for unit-testing only

---

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.ipp