sirius::Hubbard_matrix Class Reference

Describes Hubbard orbital occupancy or potential correction matrices. More...

#include <hubbard_matrix.hpp>

Inherited by sirius::Occupation_matrix.

Public Member Functions
	Hubbard_matrix (Simulation_context &ctx__)
void	access (std::string const &what__, std::complex< double > *ptr__, int ld__)
	Retrieve or set elements of the Hubbard matrix. More...
void	print_local (int ia__, std::ostream &out__) const
void	print_nonlocal (int idx__, std::ostream &out__) const
void	zero ()
auto &	local () const
	Return a vector containing the occupation numbers for each atomic orbital. More...
auto &	local (int ia__)
auto const &	local (int ia__) const
auto &	nonlocal () const
auto &	nonlocal (int idx__)
auto const &	nonlocal (int idx__) const
const auto &	atomic_orbitals () const
const auto &	atomic_orbitals (const int idx__) const
int	offset (const int idx__) const
const auto &	offset () const
auto const &	ctx () const
int	find_orbital_index (const int ia__, const int n__, const int l__) const

Protected Attributes
Simulation_context &	ctx_
std::vector< sddk::mdarray< std::complex< double >, 3 > >	local_
	Local part of Hubbard matrix. More...
std::vector< sddk::mdarray< std::complex< double >, 3 > >	nonlocal_
	Non-local part of Hubbard matrix. More...
std::vector< std::pair< int, int > >	atomic_orbitals_
std::vector< int >	offset_

Detailed Description

Describes Hubbard orbital occupancy or potential correction matrices.

Definition at line 33 of file hubbard_matrix.hpp.

Constructor & Destructor Documentation

Hubbard_matrix()

sirius::Hubbard_matrix::Hubbard_matrix

(

Simulation_context &

ctx__

)

Definition at line 30 of file hubbard_matrix.cpp.

Member Function Documentation

access()

void sirius::Hubbard_matrix::access	(	std::string const &	what__,
		std::complex< double > *	ptr__,
		int	ld__
	)

Retrieve or set elements of the Hubbard matrix.

This functions helps retrieving or setting up the hubbard occupancy tensors from an external tensor. Retrieving it is done by specifying "get" in the first argument of the method while setting it is done with the parameter set up to "set". The second parameter is the output pointer and the last parameter is the leading dimension of the tensor.

The returned result has the same layout than SIRIUS layout, * i.e., the harmonic orbitals are stored from m_z = -l..l. The occupancy matrix can also be accessed through the method occupation_matrix()

Parameters

[in]	what	String to set to "set" for initializing sirius ccupancy tensor and "get" for retrieving it.
[in,out]	occ	Pointer to external occupancy tensor.
[in]	ld	Leading dimension of the outside tensor.

Returns

return the occupancy matrix if the first parameter is set to "get".

Definition at line 88 of file hubbard_matrix.cpp.

print_local()

void sirius::Hubbard_matrix::print_local	(	int	ia__,
		std::ostream &	out__
	)		const

Definition at line 132 of file hubbard_matrix.cpp.

print_nonlocal()

void sirius::Hubbard_matrix::print_nonlocal	(	int	idx__,
		std::ostream &	out__
	)		const

Definition at line 197 of file hubbard_matrix.cpp.

zero()

void sirius::Hubbard_matrix::zero

(

)

Definition at line 275 of file hubbard_matrix.cpp.

local() [1/3]

auto & sirius::Hubbard_matrix::local ( ) const

inline

Return a vector containing the occupation numbers for each atomic orbital.

Definition at line 72 of file hubbard_matrix.hpp.

local() [2/3]

auto & sirius::Hubbard_matrix::local ( int  ia__ )

inline

Definition at line 77 of file hubbard_matrix.hpp.

local() [3/3]

auto const & sirius::Hubbard_matrix::local ( int  ia__ ) const

inline

Definition at line 82 of file hubbard_matrix.hpp.

nonlocal() [1/3]

auto & sirius::Hubbard_matrix::nonlocal ( ) const

inline

Definition at line 87 of file hubbard_matrix.hpp.

nonlocal() [2/3]

auto & sirius::Hubbard_matrix::nonlocal ( int  idx__ )

inline

Definition at line 92 of file hubbard_matrix.hpp.

nonlocal() [3/3]

auto const & sirius::Hubbard_matrix::nonlocal ( int  idx__ ) const

inline

Definition at line 97 of file hubbard_matrix.hpp.

atomic_orbitals() [1/2]

const auto & sirius::Hubbard_matrix::atomic_orbitals ( ) const

inline

Definition at line 102 of file hubbard_matrix.hpp.

atomic_orbitals() [2/2]

const auto & sirius::Hubbard_matrix::atomic_orbitals ( const int  idx__ ) const

inline

Definition at line 107 of file hubbard_matrix.hpp.

offset() [1/2]

int sirius::Hubbard_matrix::offset ( const int  idx__ ) const

inline

Definition at line 112 of file hubbard_matrix.hpp.

offset() [2/2]

const auto & sirius::Hubbard_matrix::offset ( ) const

inline

Definition at line 117 of file hubbard_matrix.hpp.

ctx()

auto const & sirius::Hubbard_matrix::ctx ( ) const

inline

Definition at line 122 of file hubbard_matrix.hpp.

find_orbital_index()

int sirius::Hubbard_matrix::find_orbital_index ( const int  ia__, const int  n__, const int  l__  ) const

inline

Definition at line 127 of file hubbard_matrix.hpp.

Member Data Documentation

ctx_

Simulation_context& sirius::Hubbard_matrix::ctx_

protected

Definition at line 36 of file hubbard_matrix.hpp.

local_

std::vector<sddk::mdarray<std::complex<double>, 3> > sirius::Hubbard_matrix::local_

protected

Local part of Hubbard matrix.

Definition at line 38 of file hubbard_matrix.hpp.

nonlocal_

std::vector<sddk::mdarray<std::complex<double>, 3> > sirius::Hubbard_matrix::nonlocal_

protected

Non-local part of Hubbard matrix.

Definition at line 40 of file hubbard_matrix.hpp.

atomic_orbitals_

std::vector<std::pair<int, int> > sirius::Hubbard_matrix::atomic_orbitals_

protected

Definition at line 41 of file hubbard_matrix.hpp.

offset_

std::vector<int> sirius::Hubbard_matrix::offset_

protected

Definition at line 42 of file hubbard_matrix.hpp.

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

• hubbard_matrix.hpp
• hubbard_matrix.cpp