Structure containing all information about a specific hubbard orbital (including the radial function). More...

#include <hubbard_orbitals_descriptor.hpp>

Public Member Functions
	hubbard_orbital_descriptor ()
	Constructor. More...

	hubbard_orbital_descriptor (const int n__, const int l__, const int orbital_index__, const double occ__, const double J__, const double U__, const double *hub_coef__, const double alpha__, const double beta__, const double J0__, std::vector< double > initial_occupancy__, Spline< double > f__, bool use_for_calculations__, int idx_wf__)
	Constructor. More...

	hubbard_orbital_descriptor (hubbard_orbital_descriptor &&src)
	Move constructor. More...

int	n () const

int	l () const

double	hubbard_matrix (const int m1, const int m2, const int m3, const int m4) const

double &	hubbard_matrix (const int m1, const int m2, const int m3, const int m4)

double	J0 () const

double	U () const

double	J () const

double	U_minus_J () const

double	B () const

double	E2 () const

double	E3 () const

double	alpha () const

double	beta () const

double	occupancy () const

Spline< double > const &	f () const

bool	use_for_calculation () const

auto const &	initial_occupancy () const

auto	idx_wf () const

Private Member Functions
auto	hubbard_F_coefficients () const

void	calculate_ak_coefficients (sddk::mdarray< double, 5 > &ak)

void	compute_hubbard_matrix ()

void	initialize_hubbard_matrix ()

Private Attributes
int	n_ {-1}
	Principal quantum number of atomic orbital. More...

int	l_ {-1}
	Orbital quantum number of atomic orbital. More...

bool	use_for_calculation_ {true}
	Set to true if this orbital is part the Hubbard subspace. More...

double	occupancy_ {-1.0}
	Orbital occupancy. More...

Spline< double >	f_

double	U_ {0.0}
	Hubbard U parameter (on-site repulsion). More...

double	J_ {0.0}
	Hubbard J parameter (exchange). More...

std::array< double, 4 >	hubbard_coefficients_ = {0.0, 0.0, 0.0, 0.0}
	Different hubbard coefficients. More...

sddk::mdarray< double, 4 >	hubbard_matrix_

double	alpha_ {0.0}

double	beta_ {0.0}

double	J0_ {0.0}

std::vector< double >	initial_occupancy_

int	idx_wf_ {-1}
	Index of the corresponding atomic wave-function. More...

Detailed Description

Structure containing all information about a specific hubbard orbital (including the radial function).

Definition at line 33 of file hubbard_orbitals_descriptor.hpp.

Constructor & Destructor Documentation

◆ hubbard_orbital_descriptor() [1/3]

sirius::hubbard_orbital_descriptor::hubbard_orbital_descriptor ( )

inline

Constructor.

Definition at line 206 of file hubbard_orbitals_descriptor.hpp.

◆ hubbard_orbital_descriptor() [2/3]

sirius::hubbard_orbital_descriptor::hubbard_orbital_descriptor	(	const int	n__,
		const int	l__,
		const int	orbital_index__,
		const double	occ__,
		const double	J__,
		const double	U__,
		const double *	hub_coef__,
		const double	alpha__,
		const double	beta__,
		const double	J0__,
		std::vector< double >	initial_occupancy__,
		Spline< double >	f__,
		bool	use_for_calculations__,
		int	idx_wf__
	)

inline

Constructor.

Definition at line 211 of file hubbard_orbitals_descriptor.hpp.

◆ ~hubbard_orbital_descriptor()

sirius::hubbard_orbital_descriptor::~hubbard_orbital_descriptor ( )

inline

Definition at line 237 of file hubbard_orbitals_descriptor.hpp.

◆ hubbard_orbital_descriptor() [3/3]

sirius::hubbard_orbital_descriptor::hubbard_orbital_descriptor ( hubbard_orbital_descriptor && src )

inline

Move constructor.

Definition at line 242 of file hubbard_orbitals_descriptor.hpp.

Member Function Documentation

◆ hubbard_F_coefficients()

auto sirius::hubbard_orbital_descriptor::hubbard_F_coefficients ( ) const

inlineprivate

Definition at line 76 of file hubbard_orbitals_descriptor.hpp.

◆ calculate_ak_coefficients()

void sirius::hubbard_orbital_descriptor::calculate_ak_coefficients ( sddk::mdarray< double, 5 > & ak )

inlineprivate

Definition at line 112 of file hubbard_orbitals_descriptor.hpp.

◆ compute_hubbard_matrix()

void sirius::hubbard_orbital_descriptor::compute_hubbard_matrix ( )

inlineprivate

this function computes the matrix elements of the orbital part of the electron-electron interactions. we effectively compute

\[ u(m,m'',m',m''') = \left<m,m''|V_{e-e}|m',m'''\right> \sum_k a_k(m,m',m'',m''') F_k \]

where the F_k are calculated for real spherical harmonics

Definition at line 153 of file hubbard_orbitals_descriptor.hpp.

◆ initialize_hubbard_matrix()

void sirius::hubbard_orbital_descriptor::initialize_hubbard_matrix ( )

inlineprivate

Definition at line 178 of file hubbard_orbitals_descriptor.hpp.

◆ n()

int sirius::hubbard_orbital_descriptor::n ( ) const

inline

Definition at line 262 of file hubbard_orbitals_descriptor.hpp.

◆ l()

int sirius::hubbard_orbital_descriptor::l ( ) const

inline

Definition at line 267 of file hubbard_orbitals_descriptor.hpp.

◆ hubbard_matrix() [1/2]

double sirius::hubbard_orbital_descriptor::hubbard_matrix	(	const int	m1,
		const int	m2,
		const int	m3,
		const int	m4
	)		const

inline

Definition at line 272 of file hubbard_orbitals_descriptor.hpp.

◆ hubbard_matrix() [2/2]

double & sirius::hubbard_orbital_descriptor::hubbard_matrix	(	const int	m1,
		const int	m2,
		const int	m3,
		const int	m4
	)

inline

Definition at line 277 of file hubbard_orbitals_descriptor.hpp.

◆ J0()

double sirius::hubbard_orbital_descriptor::J0 ( ) const

inline

Definition at line 282 of file hubbard_orbitals_descriptor.hpp.

◆ U()

double sirius::hubbard_orbital_descriptor::U ( ) const

inline

Definition at line 287 of file hubbard_orbitals_descriptor.hpp.

◆ J()

double sirius::hubbard_orbital_descriptor::J ( ) const

inline

Definition at line 292 of file hubbard_orbitals_descriptor.hpp.

◆ U_minus_J()

double sirius::hubbard_orbital_descriptor::U_minus_J ( ) const

inline

Definition at line 297 of file hubbard_orbitals_descriptor.hpp.

◆ B()

double sirius::hubbard_orbital_descriptor::B ( ) const

inline

Definition at line 302 of file hubbard_orbitals_descriptor.hpp.

◆ E2()

double sirius::hubbard_orbital_descriptor::E2 ( ) const

inline

Definition at line 307 of file hubbard_orbitals_descriptor.hpp.

◆ E3()

double sirius::hubbard_orbital_descriptor::E3 ( ) const

inline

Definition at line 312 of file hubbard_orbitals_descriptor.hpp.

◆ alpha()

double sirius::hubbard_orbital_descriptor::alpha ( ) const

inline

Definition at line 317 of file hubbard_orbitals_descriptor.hpp.

◆ beta()

double sirius::hubbard_orbital_descriptor::beta ( ) const

inline

Definition at line 322 of file hubbard_orbitals_descriptor.hpp.

◆ occupancy()

double sirius::hubbard_orbital_descriptor::occupancy ( ) const

inline

Definition at line 327 of file hubbard_orbitals_descriptor.hpp.

◆ f()

Spline< double > const & sirius::hubbard_orbital_descriptor::f ( ) const

inline

Definition at line 332 of file hubbard_orbitals_descriptor.hpp.

◆ use_for_calculation()

bool sirius::hubbard_orbital_descriptor::use_for_calculation ( ) const

inline

Definition at line 337 of file hubbard_orbitals_descriptor.hpp.

◆ initial_occupancy()

auto const & sirius::hubbard_orbital_descriptor::initial_occupancy ( ) const

inline

Definition at line 342 of file hubbard_orbitals_descriptor.hpp.

◆ idx_wf()

auto sirius::hubbard_orbital_descriptor::idx_wf ( ) const

inline

Definition at line 347 of file hubbard_orbitals_descriptor.hpp.

Member Data Documentation

◆ n_

int sirius::hubbard_orbital_descriptor::n_ {-1}

private

Principal quantum number of atomic orbital.

Definition at line 37 of file hubbard_orbitals_descriptor.hpp.

◆ l_

int sirius::hubbard_orbital_descriptor::l_ {-1}

private

Orbital quantum number of atomic orbital.

Definition at line 39 of file hubbard_orbitals_descriptor.hpp.

◆ use_for_calculation_

bool sirius::hubbard_orbital_descriptor::use_for_calculation_ {true}

private

Set to true if this orbital is part the Hubbard subspace.

Definition at line 41 of file hubbard_orbitals_descriptor.hpp.

◆ occupancy_

double sirius::hubbard_orbital_descriptor::occupancy_ {-1.0}

private

Orbital occupancy.

Definition at line 43 of file hubbard_orbitals_descriptor.hpp.

◆ f_

Spline<double> sirius::hubbard_orbital_descriptor::f_

private

Definition at line 45 of file hubbard_orbitals_descriptor.hpp.

◆ U_

double sirius::hubbard_orbital_descriptor::U_ {0.0}

private

Hubbard U parameter (on-site repulsion).

Definition at line 48 of file hubbard_orbitals_descriptor.hpp.

◆ J_

double sirius::hubbard_orbital_descriptor::J_ {0.0}

private

Hubbard J parameter (exchange).

Definition at line 50 of file hubbard_orbitals_descriptor.hpp.

◆ hubbard_coefficients_

std::array<double, 4> sirius::hubbard_orbital_descriptor::hubbard_coefficients_ = {0.0, 0.0, 0.0, 0.0}

private

Different hubbard coefficients.

s: U = hubbard_coefficients_[0] p: U = hubbard_coefficients_[0], J = hubbard_coefficients_[1] d: U = hubbard_coefficients_[0], J = hubbard_coefficients_[1], B = hubbard_coefficients_[2] f: U = hubbard_coefficients_[0], J = hubbard_coefficients_[1], E2 = hubbard_coefficients_[2], E3 = hubbard_coefficients_[3] hubbard_coefficients[4] = U_alpha hubbard_coefficients[5] = U_beta

Definition at line 60 of file hubbard_orbitals_descriptor.hpp.

◆ hubbard_matrix_

sddk::mdarray<double, 4> sirius::hubbard_orbital_descriptor::hubbard_matrix_

private

Definition at line 62 of file hubbard_orbitals_descriptor.hpp.

◆ alpha_

double sirius::hubbard_orbital_descriptor::alpha_ {0.0}

private

Definition at line 65 of file hubbard_orbitals_descriptor.hpp.

◆ beta_

double sirius::hubbard_orbital_descriptor::beta_ {0.0}

private

Definition at line 67 of file hubbard_orbitals_descriptor.hpp.

◆ J0_

double sirius::hubbard_orbital_descriptor::J0_ {0.0}

private

Definition at line 69 of file hubbard_orbitals_descriptor.hpp.

◆ initial_occupancy_

std::vector<double> sirius::hubbard_orbital_descriptor::initial_occupancy_

private

Definition at line 71 of file hubbard_orbitals_descriptor.hpp.

◆ idx_wf_

int sirius::hubbard_orbital_descriptor::idx_wf_ {-1}

private

Index of the corresponding atomic wave-function.

Definition at line 74 of file hubbard_orbitals_descriptor.hpp.

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

hubbard_orbitals_descriptor.hpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ hubbard_orbital_descriptor() [1/3]

◆ hubbard_orbital_descriptor() [2/3]

◆ ~hubbard_orbital_descriptor()

◆ hubbard_orbital_descriptor() [3/3]

Member Function Documentation

◆ hubbard_F_coefficients()

◆ calculate_ak_coefficients()

◆ compute_hubbard_matrix()

◆ initialize_hubbard_matrix()

◆ n()

◆ l()

◆ hubbard_matrix() [1/2]

◆ hubbard_matrix() [2/2]

◆ J0()

◆ U()

◆ J()

◆ U_minus_J()

◆ B()

◆ E2()

◆ E3()

◆ alpha()

◆ beta()

◆ occupancy()

◆ f()

◆ use_for_calculation()

◆ initial_occupancy()

◆ idx_wf()

Member Data Documentation

◆ n_

◆ l_

◆ use_for_calculation_

◆ occupancy_

◆ f_

◆ U_

◆ J_

◆ hubbard_coefficients_

◆ hubbard_matrix_

◆ alpha_

◆ beta_

◆ J0_

◆ initial_occupancy_

◆ idx_wf_