Data and methods specific to the actual atom in the unit cell. More...

#include <atom.hpp>

Public Member Functions
	Atom (Atom_type const &type__, r3::vector< double > position__, r3::vector< double > vector_field__)
	Constructor. More...

void	init ()
	Initialize atom. More...

void	generate_radial_integrals (sddk::device_t pu__, mpi::Communicator const &comm__)
	Generate radial Hamiltonian and effective magnetic field integrals. More...

Atom_type const &	type () const
	Return const reference to corresponding atom type object. More...

Atom_symmetry_class &	symmetry_class ()
	Return reference to corresponding atom symmetry class. More...

Atom_symmetry_class const &	symmetry_class () const
	Return const referenced to atom symmetry class. More...

int	type_id () const
	Return atom type id. More...

r3::vector< double > const &	position () const
	Return atom position in fractional coordinates. More...

void	set_position (r3::vector< double > position__)
	Set atom position in fractional coordinates. More...

auto	vector_field () const
	Return vector field. More...

int	symmetry_class_id () const
	Return id of the symmetry class. More...

void	set_symmetry_class (std::shared_ptr< Atom_symmetry_class > symmetry_class__)
	Set symmetry class of the atom. More...

void	set_nonspherical_potential (double veff__, double beff__[3])
	Set muffin-tin potential and magnetic field. More...

void	sync_radial_integrals (mpi::Communicator const &comm__, int const rank__)

void	sync_occupation_matrix (mpi::Communicator const &comm__, int const rank__)

double const *	h_radial_integrals (int idxrf1, int idxrf2) const

double *	h_radial_integrals (int idxrf1, int idxrf2)

double const *	b_radial_integrals (int idxrf1, int idxrf2, int x) const

template<spin_block_t sblock>
std::complex< double >	radial_integrals_sum_L3 (int idxrf1__, int idxrf2__, std::vector< gaunt_L3< std::complex< double > > > const &gnt__) const

int	num_mt_points () const

Radial_grid< double > const &	radial_grid () const

double	radial_grid (int idx) const

double	mt_radius () const

int	zn () const

int	mt_basis_size () const

int	mt_aw_basis_size () const

int	mt_lo_basis_size () const

void	set_occupation_matrix (const std::complex< double > *source)

void	get_occupation_matrix (std::complex< double > *destination)

void	set_uj_correction_matrix (const int l, const std::complex< double > *source)

bool	apply_uj_correction ()

int	uj_correction_l ()

auto	uj_correction_matrix (int lm1, int lm2, int ispn1, int ispn2)

double &	d_mtrx (int xi1, int xi2, int iv)

double const &	d_mtrx (int xi1, int xi2, int iv) const

auto const &	d_mtrx () const

auto &	d_mtrx ()

Private Attributes
Atom_type const &	type_
	Type of the given atom. More...

std::shared_ptr< Atom_symmetry_class >	symmetry_class_
	Symmetry class of the given atom. More...

r3::vector< double >	position_
	Position in fractional coordinates. More...

r3::vector< double >	vector_field_
	Vector field associated with the current site. More...

sddk::mdarray< double, 2 >	veff_
	Muffin-tin potential. More...

sddk::mdarray< double, 3 >	h_radial_integrals_
	Radial integrals of the Hamiltonian. More...

sddk::mdarray< double, 2 >	beff_ [3]
	Muffin-tin magnetic field. More...

sddk::mdarray< double, 4 >	b_radial_integrals_
	Radial integrals of the effective magnetic field. More...

int	lmax_pot_ {-1}
	Maximum l for potential and magnetic field. More...

sddk::mdarray< std::complex< double >, 4 >	occupation_matrix_
	Unsymmetrized (sampled over IBZ) occupation matrix of the L(S)DA+U method. More...

sddk::mdarray< std::complex< double >, 4 >	uj_correction_matrix_
	U,J correction matrix of the L(S)DA+U method. More...

bool	apply_uj_correction_ {false}
	True if UJ correction is applied for the current atom. More...

int	uj_correction_l_ {-1}
	Orbital quantum number for UJ correction. More...

sddk::mdarray< double, 3 >	d_mtrx_
	Auxiliary form of the D_{ij} operator matrix of the pseudo-potential method. More...

Detailed Description

Data and methods specific to the actual atom in the unit cell.

Definition at line 36 of file atom.hpp.

Constructor & Destructor Documentation

◆ Atom()

sirius::Atom::Atom	(	Atom_type const &	type__,
		r3::vector< double >	position__,
		r3::vector< double >	vector_field__
	)

inline

Constructor.

Definition at line 90 of file atom.hpp.

Member Function Documentation

◆ init()

void sirius::Atom::init ( )

inline

Initialize atom.

Definition at line 98 of file atom.hpp.

◆ generate_radial_integrals()

void sirius::Atom::generate_radial_integrals	(	sddk::device_t	pu__,
		mpi::Communicator const &	comm__
	)

inline

Generate radial Hamiltonian and effective magnetic field integrals.

Hamiltonian operator has the following representation inside muffin-tins:

\[ \hat H = -\frac{1}{2}\nabla^2 + \sum_{\ell m} V_{\ell m}(r) R_{\ell m}(\hat {\bf r}) = \underbrace{-\frac{1}{2} \nabla^2+V_{00}(r)R_{00}}_{H_{s}(r)} +\sum_{\ell=1} \sum_{m=-\ell}^{\ell} V_{\ell m}(r) R_{\ell m}(\hat {\bf r}) = \sum_{\ell m} \widetilde V_{\ell m}(r) R_{\ell m}(\hat {\bf r}) \]

where

\[ \widetilde V_{\ell m}(r) = \left\{ \begin{array}{ll} \frac{H_{s}(r)}{R_{00}} & \ell = 0 \\ V_{\ell m}(r) & \ell > 0 \end{array} \right. \]

Definition at line 141 of file atom.hpp.

◆ type()

Atom_type const & sirius::Atom::type ( ) const

inline

Return const reference to corresponding atom type object.

Definition at line 318 of file atom.hpp.

◆ symmetry_class() [1/2]

Atom_symmetry_class & sirius::Atom::symmetry_class ( )

inline

Return reference to corresponding atom symmetry class.

Definition at line 324 of file atom.hpp.

◆ symmetry_class() [2/2]

Atom_symmetry_class const & sirius::Atom::symmetry_class ( ) const

inline

Return const referenced to atom symmetry class.

Definition at line 330 of file atom.hpp.

◆ type_id()

int sirius::Atom::type_id ( ) const

inline

Return atom type id.

Definition at line 336 of file atom.hpp.

◆ position()

r3::vector< double > const & sirius::Atom::position ( ) const

inline

Return atom position in fractional coordinates.

Definition at line 342 of file atom.hpp.

◆ set_position()

void sirius::Atom::set_position ( r3::vector< double > position__ )

inline

Set atom position in fractional coordinates.

Definition at line 348 of file atom.hpp.

◆ vector_field()

auto sirius::Atom::vector_field ( ) const

inline

Return vector field.

Definition at line 354 of file atom.hpp.

◆ symmetry_class_id()

int sirius::Atom::symmetry_class_id ( ) const

inline

Return id of the symmetry class.

Definition at line 360 of file atom.hpp.

◆ set_symmetry_class()

void sirius::Atom::set_symmetry_class ( std::shared_ptr< Atom_symmetry_class > symmetry_class__ )

inline

Set symmetry class of the atom.

Definition at line 369 of file atom.hpp.

◆ set_nonspherical_potential()

void sirius::Atom::set_nonspherical_potential	(	double *	veff__,
		double *	beff__[3]
	)

inline

Set muffin-tin potential and magnetic field.

Definition at line 375 of file atom.hpp.

◆ sync_radial_integrals()

void sirius::Atom::sync_radial_integrals	(	mpi::Communicator const &	comm__,
		int const	rank__
	)

inline

Definition at line 383 of file atom.hpp.

◆ sync_occupation_matrix()

void sirius::Atom::sync_occupation_matrix	(	mpi::Communicator const &	comm__,
		int const	rank__
	)

inline

Definition at line 391 of file atom.hpp.

◆ h_radial_integrals() [1/2]

double const * sirius::Atom::h_radial_integrals	(	int	idxrf1,
		int	idxrf2
	)		const

inline

Definition at line 396 of file atom.hpp.

◆ h_radial_integrals() [2/2]

double * sirius::Atom::h_radial_integrals	(	int	idxrf1,
		int	idxrf2
	)

inline

Definition at line 401 of file atom.hpp.

◆ b_radial_integrals()

double const * sirius::Atom::b_radial_integrals	(	int	idxrf1,
		int	idxrf2,
		int	x
	)		const

inline

Definition at line 406 of file atom.hpp.

◆ radial_integrals_sum_L3()

template<spin_block_t sblock>

std::complex< double > sirius::Atom::radial_integrals_sum_L3	(	int	idxrf1__,
		int	idxrf2__,
		std::vector< gaunt_L3< std::complex< double > > > const &	gnt__
	)		const

inline

Compute the following kinds of sums for different spin-blocks of the Hamiltonian:

\[ \sum_{L_3} \langle Y_{L_1} u_{\ell_1 \nu_1} | R_{L_3} h_{L_3} | Y_{L_2} u_{\ell_2 \nu_2} \rangle = \sum_{L_3} \langle u_{\ell_1 \nu_1} | h_{L_3} | u_{\ell_2 \nu_2} \rangle \langle Y_{L_1} | R_{L_3} | Y_{L_2} \rangle \]

Definition at line 420 of file atom.hpp.

◆ num_mt_points()

int sirius::Atom::num_mt_points ( ) const

inline

Definition at line 460 of file atom.hpp.

◆ radial_grid() [1/2]

Radial_grid< double > const & sirius::Atom::radial_grid ( ) const

inline

Definition at line 465 of file atom.hpp.

◆ radial_grid() [2/2]

double sirius::Atom::radial_grid ( int idx ) const

inline

Definition at line 470 of file atom.hpp.

◆ mt_radius()

double sirius::Atom::mt_radius ( ) const

inline

Definition at line 475 of file atom.hpp.

◆ zn()

int sirius::Atom::zn ( ) const

inline

Definition at line 480 of file atom.hpp.

◆ mt_basis_size()

int sirius::Atom::mt_basis_size ( ) const

inline

Definition at line 485 of file atom.hpp.

◆ mt_aw_basis_size()

int sirius::Atom::mt_aw_basis_size ( ) const

inline

Definition at line 490 of file atom.hpp.

◆ mt_lo_basis_size()

int sirius::Atom::mt_lo_basis_size ( ) const

inline

Definition at line 495 of file atom.hpp.

◆ set_occupation_matrix()

void sirius::Atom::set_occupation_matrix ( const std::complex< double > * source )

inline

Definition at line 500 of file atom.hpp.

◆ get_occupation_matrix()

void sirius::Atom::get_occupation_matrix ( std::complex< double > * destination )

inline

Definition at line 506 of file atom.hpp.

◆ set_uj_correction_matrix()

void sirius::Atom::set_uj_correction_matrix	(	const int	l,
		const std::complex< double > *	source
	)

inline

Definition at line 511 of file atom.hpp.

◆ apply_uj_correction()

bool sirius::Atom::apply_uj_correction ( )

inline

Definition at line 518 of file atom.hpp.

◆ uj_correction_l()

int sirius::Atom::uj_correction_l ( )

inline

Definition at line 523 of file atom.hpp.

◆ uj_correction_matrix()

auto sirius::Atom::uj_correction_matrix	(	int	lm1,
		int	lm2,
		int	ispn1,
		int	ispn2
	)

inline

Definition at line 528 of file atom.hpp.

◆ d_mtrx() [1/4]

double & sirius::Atom::d_mtrx	(	int	xi1,
		int	xi2,
		int	iv
	)

inline

Definition at line 533 of file atom.hpp.

◆ d_mtrx() [2/4]

double const & sirius::Atom::d_mtrx	(	int	xi1,
		int	xi2,
		int	iv
	)		const

inline

Definition at line 538 of file atom.hpp.

◆ d_mtrx() [3/4]

auto const & sirius::Atom::d_mtrx ( ) const

inline

Definition at line 543 of file atom.hpp.

◆ d_mtrx() [4/4]

auto & sirius::Atom::d_mtrx ( )

inline

Definition at line 548 of file atom.hpp.

Member Data Documentation

◆ type_

Atom_type const& sirius::Atom::type_

private

Type of the given atom.

Definition at line 40 of file atom.hpp.

◆ symmetry_class_

std::shared_ptr<Atom_symmetry_class> sirius::Atom::symmetry_class_

private

Symmetry class of the given atom.

Definition at line 43 of file atom.hpp.

◆ position_

r3::vector<double> sirius::Atom::position_

private

Position in fractional coordinates.

Definition at line 46 of file atom.hpp.

◆ vector_field_

r3::vector<double> sirius::Atom::vector_field_

private

Vector field associated with the current site.

Definition at line 49 of file atom.hpp.

◆ veff_

sddk::mdarray<double, 2> sirius::Atom::veff_

private

Muffin-tin potential.

Definition at line 52 of file atom.hpp.

◆ h_radial_integrals_

sddk::mdarray<double, 3> sirius::Atom::h_radial_integrals_

private

Radial integrals of the Hamiltonian.

Definition at line 55 of file atom.hpp.

◆ beff_

sddk::mdarray<double, 2> sirius::Atom::beff_[3]

private

Muffin-tin magnetic field.

Definition at line 58 of file atom.hpp.

◆ b_radial_integrals_

sddk::mdarray<double, 4> sirius::Atom::b_radial_integrals_

private

Radial integrals of the effective magnetic field.

Definition at line 61 of file atom.hpp.

◆ lmax_pot_

int sirius::Atom::lmax_pot_ {-1}

private

Maximum l for potential and magnetic field.

Definition at line 64 of file atom.hpp.

◆ occupation_matrix_

sddk::mdarray<std::complex<double>, 4> sirius::Atom::occupation_matrix_

private

Unsymmetrized (sampled over IBZ) occupation matrix of the L(S)DA+U method.

Definition at line 67 of file atom.hpp.

◆ uj_correction_matrix_

sddk::mdarray<std::complex<double>, 4> sirius::Atom::uj_correction_matrix_

private

U,J correction matrix of the L(S)DA+U method.

Definition at line 70 of file atom.hpp.

◆ apply_uj_correction_

bool sirius::Atom::apply_uj_correction_ {false}

private

True if UJ correction is applied for the current atom.

Definition at line 73 of file atom.hpp.

◆ uj_correction_l_

int sirius::Atom::uj_correction_l_ {-1}

private

Orbital quantum number for UJ correction.

Definition at line 76 of file atom.hpp.

◆ d_mtrx_

sddk::mdarray<double, 3> sirius::Atom::d_mtrx_

private

Auxiliary form of the D_{ij} operator matrix of the pseudo-potential method.

The matrix is calculated for the scalar and vector effective fields (thus, it is real and symmetric).

\[ D_{\xi \xi'}^{\alpha} = \int V({\bf r}) Q_{\xi \xi'}^{\alpha}({\bf r}) d{\bf r} \]

The ionic part of the D-operator matrix is added in the D_operator class, when it is initialized.

Definition at line 86 of file atom.hpp.

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

atom.hpp

Public Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Atom()

Member Function Documentation

◆ init()

◆ generate_radial_integrals()

◆ type()

◆ symmetry_class() [1/2]

◆ symmetry_class() [2/2]

◆ type_id()

◆ position()

◆ set_position()

◆ vector_field()

◆ symmetry_class_id()

◆ set_symmetry_class()

◆ set_nonspherical_potential()

◆ sync_radial_integrals()

◆ sync_occupation_matrix()

◆ h_radial_integrals() [1/2]

◆ h_radial_integrals() [2/2]

◆ b_radial_integrals()

◆ radial_integrals_sum_L3()

◆ num_mt_points()

◆ radial_grid() [1/2]

◆ radial_grid() [2/2]

◆ mt_radius()

◆ zn()

◆ mt_basis_size()

◆ mt_aw_basis_size()

◆ mt_lo_basis_size()

◆ set_occupation_matrix()

◆ get_occupation_matrix()

◆ set_uj_correction_matrix()

◆ apply_uj_correction()

◆ uj_correction_l()

◆ uj_correction_matrix()

◆ d_mtrx() [1/4]

◆ d_mtrx() [2/4]

◆ d_mtrx() [3/4]

◆ d_mtrx() [4/4]

Member Data Documentation

◆ type_

◆ symmetry_class_

◆ position_

◆ vector_field_

◆ veff_

◆ h_radial_integrals_

◆ beff_

◆ b_radial_integrals_

◆ lmax_pot_

◆ occupation_matrix_

◆ uj_correction_matrix_

◆ apply_uj_correction_

◆ uj_correction_l_

◆ d_mtrx_