mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer > Class Template Reference

Collaboration diagram for mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >:

Documentation

template<typename Tile, typename Policy, typename Minimizer>
class mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >

Implements Jacobi-based spread minimizer.

Public Member Functions
virtual	~JacobiOrbitalLocalizer ()=default
	JacobiOrbitalLocalizer (const KeyVal &kv)
TA::DistArray< Tile, Policy >	compute (TA::DistArray< Tile, Policy > const &C_ta, size_t ncols_of_C_to_skip=0) const final
Public Member Functions inherited from mpqc::lcao::OrbitalLocalizer< Tile, Policy >
virtual	~OrbitalLocalizer ()=default
TA::DistArrayVector< Tile, Policy >	compute (TA::DistArrayVector< Tile, Policy > const &C, size_t ncols_of_C_to_skip=0) const

Protected Member Functions
void	init (std::shared_ptr< detail::OrbitalSpreadMinimizer > minimizer)
	JacobiOrbitalLocalizer (int max_iter, double target_precision)

Protected Attributes
std::shared_ptr< WavefunctionWorld >	wfn_world_
std::shared_ptr< gaussian::AOFactory< Tile, Policy > >	ao_factory_
double	convergence_threshold_
size_t	max_iter_
std::shared_ptr< detail::OrbitalSpreadMinimizer >	minimizer_

Constructor & Destructor Documentation

~JacobiOrbitalLocalizer()

template<typename Tile , typename Policy , typename Minimizer >

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

virtualdefault

JacobiOrbitalLocalizer() [1/2]

template<typename Tile , typename Policy , typename Minimizer >

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

explicit

KeyVal constructor for JacobiOrbitalLocalizer

Parameters

kv

the KeyVal object; it will be queried for the following keywords: Keyword Type Default Description convergence double 1e-8 the Jacobi solver is converged when the maximum rotation angle (in rad) does not exceed this value max_iter int 50 the maximum number of Jacobi iterations wfn_world class none the WavefunctionWorld

JacobiOrbitalLocalizer() [2/2]

template<typename Tile , typename Policy , typename Minimizer >

mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::JacobiOrbitalLocalizer ( int  max_iter, double  target_precision  )

inlineprotected

Member Function Documentation

compute()

template<typename Tile , typename Policy , typename Minimizer >

DistArray< Tile, Policy > mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::compute ( TA::DistArray< Tile, Policy > const &  C_ta, size_t  ncols_of_C_to_skip = 0  ) const

finalvirtual

Parameters

	C	input LCAOs
[in]	ncols_of_C_to_skip	the number of columns of C to keep non-localized, presumably because they are already localized

Returns

transformation matrix U that converts C to localized LCAOs, i.e.

Cao("mu,k") * U("k,i") 

computes the AO coefficients of localized MOs from the AO coefficients of input MOs";

Implements mpqc::lcao::OrbitalLocalizer< Tile, Policy >.

init()

template<typename Tile , typename Policy , typename Minimizer >

void mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::init ( std::shared_ptr< detail::OrbitalSpreadMinimizer >  minimizer )

protected

Member Data Documentation

ao_factory_

template<typename Tile , typename Policy , typename Minimizer >

std::shared_ptr<gaussian::AOFactory<Tile, Policy> > mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::ao_factory_

protected

convergence_threshold_

template<typename Tile , typename Policy , typename Minimizer >

double mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::convergence_threshold_

protected

max_iter_

template<typename Tile , typename Policy , typename Minimizer >

size_t mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::max_iter_

protected

minimizer_

template<typename Tile , typename Policy , typename Minimizer >

std::shared_ptr<detail::OrbitalSpreadMinimizer> mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::minimizer_

protected

wfn_world_

template<typename Tile , typename Policy , typename Minimizer >

std::shared_ptr<WavefunctionWorld> mpqc::lcao::JacobiOrbitalLocalizer< Tile, Policy, Minimizer >::wfn_world_

protected

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

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