mpqc::lcao::pbc::PMzLocalizer< Tile, Policy, Mat > Class Template Reference

Collaboration diagram for mpqc::lcao::pbc::PMzLocalizer< Tile, Policy, Mat >:

Documentation

template<typename Tile, typename Policy, typename Mat>
class mpqc::lcao::pbc::PMzLocalizer< Tile, Policy, Mat >

Performs Pipek-Mezey localization.

Public Types
using	base_type = NonLinearConjGradient< Tile, Policy, detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >, Mat >

Public Member Functions
	PMzLocalizer (const KeyVal &kv)
const Vector3i &	localization_range () const
Public Member Functions inherited from mpqc::lcao::pbc::NonLinearConjGradient< Tile, Policy, detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >, Mat >
virtual	~NonLinearConjGradient ()=default
	NonLinearConjGradient (const KeyVal &kv)
double	inner_product (Mat const &bra_mat, Mat const &ket_mat) const
std::vector< Mat >	rotate_W (const int nkpts, double mu, std::vector< Mat > const &Hn, std::vector< Mat > const &Wn) const
int	find_max_idx (Eigen::VectorXd const &list, double const max_value) const
Eigen::VectorXd	fit_data (Eigen::VectorXd const &mu_list, Eigen::VectorXd const &P_list) const
void	evaluate_P_on_range (Eigen::VectorXd &mu_list, Eigen::VectorXd &P_list, const double lower_bound, const double upper_bound, const int p, const int nkpts, Eigen::Vector3i const &nk, std::vector< Mat > const &Hn, std::vector< Mat > const &Wn, std::vector< std::vector< Mat >> const &Q_list) const
double	get_upper_bound (double const &lower_bound, double const &upper_bound, Eigen::VectorXd &mu_list, Eigen::VectorXd &P_list, const int p, const double P_initial, Eigen::Vector3i const &nk, std::vector< Mat > const &Hn, std::vector< Mat > const &Wn, std::vector< std::vector< Mat >> const &Q_list, const int nkpts) const
double	solve_root (const double &lower_bound, double &upper_bound, const int p, const double P_initial, const int nkpts, Eigen::Vector3i const &nk, std::vector< Mat > const &Hn, std::vector< Mat > const &Wn, std::vector< std::vector< Mat >> const &Q_list) const
std::vector< Mat >	update_W_fit_functional (const int nkpts, const int p, double const &lower_bound, double &upper_bound, double &P_initial, Eigen::Vector3i const &nk, std::vector< Mat > const &Hn, std::vector< Mat > const &Wn, std::vector< std::vector< Mat >> const &Q_list) const
std::vector< Mat >	compute (std::vector< Mat > const &C, std::vector< Mat > &C_rotated, Eigen::Vector3i const &nk, int64_t nocc, size_t ncols_of_C_to_skip=0) const final
Public Member Functions inherited from mpqc::lcao::zOrbitalLocalizer< Tile, Policy, Mat >
virtual	~zOrbitalLocalizer ()=default

Additional Inherited Members
Protected Member Functions inherited from mpqc::lcao::pbc::NonLinearConjGradient< Tile, Policy, detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >, Mat >
	NonLinearConjGradient (int max_iter, double target_precision)
void	init (std::shared_ptr< detail::zOrbitalLocalizationGradient< Mat >> gradient)
Protected Attributes inherited from mpqc::lcao::pbc::NonLinearConjGradient< Tile, Policy, detail::PMzOrbitalLocalizationGradient< Tile, Policy, Mat >, Mat >
std::shared_ptr< WavefunctionWorld >	wfn_world_
std::shared_ptr< lcao::pbc::gaussian::AOFactory< TileD, Policy > >	ao_factory_
double	convergence_threshold_
size_t	max_iter_
std::string	update_factor_
std::string	initial_W_
std::shared_ptr< detail::zOrbitalLocalizationGradient< Mat > >	gradient_

Member Typedef Documentation

base_type

template<typename Tile , typename Policy , typename Mat >

using mpqc::lcao::pbc::PMzLocalizer< Tile, Policy, Mat >::base_type = NonLinearConjGradient< Tile, Policy, detail::PMzOrbitalLocalizationGradient<Tile, Policy, Mat>, Mat>

Constructor & Destructor Documentation

PMzLocalizer()

template<typename Tile , typename Policy , typename Mat >

mpqc::lcao::pbc::PMzLocalizer< Tile, Policy, Mat >::PMzLocalizer ( const KeyVal &  kv )

inlineexplicit

KeyVal constructor for PMLocalizer

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 4 an integer specifying the exponent of spread quantity in the spread functional; currently supported values are 2 and 4

Member Function Documentation

localization_range()

template<typename Tile , typename Policy , typename Mat >

const Vector3i& mpqc::lcao::pbc::PMzLocalizer< Tile, Policy, Mat >::localization_range ( ) const

inline

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

• mpqc/chemistry/qc/lcao/scf/pbc/zorbital_localization.h