sirius::config_t::hubbard_t Class Reference

Hubbard U correction. More...

#include <config.hpp>

Classes
class	local_list_t
class	local_t
	Description of the on-site (local) Hubbard interaction. More...
class	nonlocal_list_t
class	nonlocal_t
	Description of the off-site (nonlocal) Hubbard interaction. More...

Public Member Functions
	hubbard_t (nlohmann::json &dict__)
auto	orthogonalize () const
	If true, orthogonalization is applied to Hubbard orbitals. More...
void	orthogonalize (bool orthogonalize__)
auto	full_orthogonalization () const
	If true, all atomic orbitals from all atoms are used to orthogonalize the hubbard subspace. More...
void	full_orthogonalization (bool full_orthogonalization__)
auto	normalize () const
	If true, normalization is applied to Hubbard orbitals. More...
void	normalize (bool normalize__)
auto	simplified () const
	If true, simplified version of Hubbard correction is used. More...
void	simplified (bool simplified__)
local_t	local (int idx__)
local_t	local (int idx__) const
local_list_t	local ()
local_list_t	local () const
nonlocal_t	nonlocal (int idx__)
nonlocal_t	nonlocal (int idx__) const
nonlocal_list_t	nonlocal ()
nonlocal_list_t	nonlocal () const

Private Attributes
nlohmann::json &	dict_

Detailed Description

Hubbard U correction.

Definition at line 1568 of file config.hpp.

Constructor & Destructor Documentation

hubbard_t()

sirius::config_t::hubbard_t::hubbard_t ( nlohmann::json &  dict__ )

inline

Definition at line 1571 of file config.hpp.

Member Function Documentation

orthogonalize() [1/2]

auto sirius::config_t::hubbard_t::orthogonalize ( ) const

inline

If true, orthogonalization is applied to Hubbard orbitals.

Definition at line 1576 of file config.hpp.

orthogonalize() [2/2]

void sirius::config_t::hubbard_t::orthogonalize ( bool  orthogonalize__ )

inline

Definition at line 1580 of file config.hpp.

full_orthogonalization() [1/2]

auto sirius::config_t::hubbard_t::full_orthogonalization ( ) const

inline

If true, all atomic orbitals from all atoms are used to orthogonalize the hubbard subspace.

Definition at line 1588 of file config.hpp.

full_orthogonalization() [2/2]

void sirius::config_t::hubbard_t::full_orthogonalization ( bool  full_orthogonalization__ )

inline

Definition at line 1592 of file config.hpp.

normalize() [1/2]

auto sirius::config_t::hubbard_t::normalize ( ) const

inline

If true, normalization is applied to Hubbard orbitals.

Definition at line 1600 of file config.hpp.

normalize() [2/2]

void sirius::config_t::hubbard_t::normalize ( bool  normalize__ )

inline

Definition at line 1604 of file config.hpp.

simplified() [1/2]

auto sirius::config_t::hubbard_t::simplified ( ) const

inline

If true, simplified version of Hubbard correction is used.

Definition at line 1612 of file config.hpp.

simplified() [2/2]

void sirius::config_t::hubbard_t::simplified ( bool  simplified__ )

inline

Definition at line 1616 of file config.hpp.

local() [1/4]

local_t sirius::config_t::hubbard_t::local ( int  idx__ )

inline

Definition at line 1700 of file config.hpp.

local() [2/4]

local_t sirius::config_t::hubbard_t::local ( int  idx__ ) const

inline

Definition at line 1705 of file config.hpp.

local() [3/4]

local_list_t sirius::config_t::hubbard_t::local ( )

inline

Definition at line 1710 of file config.hpp.

local() [4/4]

local_list_t sirius::config_t::hubbard_t::local ( ) const

inline

Definition at line 1715 of file config.hpp.

nonlocal() [1/4]

nonlocal_t sirius::config_t::hubbard_t::nonlocal ( int  idx__ )

inline

Definition at line 1773 of file config.hpp.

nonlocal() [2/4]

nonlocal_t sirius::config_t::hubbard_t::nonlocal ( int  idx__ ) const

inline

Definition at line 1778 of file config.hpp.

nonlocal() [3/4]

nonlocal_list_t sirius::config_t::hubbard_t::nonlocal ( )

inline

Definition at line 1783 of file config.hpp.

nonlocal() [4/4]

nonlocal_list_t sirius::config_t::hubbard_t::nonlocal ( ) const

inline

Definition at line 1788 of file config.hpp.

Member Data Documentation

dict_

nlohmann::json& sirius::config_t::hubbard_t::dict_

private

Definition at line 1794 of file config.hpp.

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

• config.hpp