Defines the properties of atom type. More...

#include <atom_type.hpp>

Public Member Functions
	Atom_type (Simulation_parameters const &parameters__, std::string symbol__, std::string name__, int zn__, double mass__, std::vector< atomic_level_descriptor > const &levels__)
	Constructor. More...

	Atom_type (Simulation_parameters const &parameters__, int id__, std::string label__, std::string file_name__)
	Constructor. More...

	Atom_type (Atom_type &&src)=default
	Move constructor.

void	init ()
	Initialize the atom type. More...

void	init_free_atom_density (bool smooth)
	Initialize the free atom density (smooth or true). More...

void	add_hubbard_orbital (int n__, int l__, double occ__, double U, double J, const double *hub_coef__, double alpha__, double beta__, double J0__, std::vector< double > initial_occupancy__, const bool use_for_calculations__)
	Add a hubbard orbital to a list. More...

void	print_info (std::ostream &out__) const
	Print basic info to standard output. More...

void	set_radial_grid (radial_grid_t grid_type__, int num_points__, double rmin__, double rmax__, double p__)
	Set the radial grid of the given type. More...

void	set_radial_grid (int num_points__, double const *points__)
	Set external radial grid. More...

void	set_free_atom_radial_grid (int num_points__, double const *points__)
	Set radial grid of the free atom. More...

void	set_free_atom_radial_grid (Radial_grid< double > &&rgrid__)

void	add_aw_descriptor (int n, int l, double enu, int dme, int auto_enu)
	Add augmented-wave descriptor. More...

void	add_lo_descriptor (int ilo, int n, int l, double enu, int dme, int auto_enu)
	Add local orbital descriptor. More...

void	add_lo_descriptor (local_orbital_descriptor const &lod__)
	Add the entire local orbital descriptor. More...

void	add_ps_atomic_wf (int n__, angular_momentum am__, std::vector< double > f__, double occ__=0.0)
	Add atomic radial function to the list. More...

auto const &	ps_atomic_wf (int idx__) const
	Return a tuple describing a given atomic radial function. More...

void	add_beta_radial_function (angular_momentum am__, std::vector< double > beta__)
	Add a radial function of beta-projector to a list of functions. More...

int	num_beta_radial_functions () const
	Number of beta-radial functions. More...

auto const &	beta_radial_function (rf_index idxrf__) const
	Return a radial beta function. More...

void	add_q_radial_function (int idxrf1__, int idxrf2__, int l__, std::vector< double > qrf__)
	Add radial function of the augmentation charge. More...

bool	augment () const
	Return true if this atom type has an augementation charge. More...

std::vector< double > &	local_potential (std::vector< double > vloc__)
	Set the radial function of the local potential. More...

std::vector< double > const &	local_potential () const
	Get the radial function of the local potential. More...

std::vector< double > &	ps_core_charge_density (std::vector< double > ps_core__)

std::vector< double > const &	ps_core_charge_density () const

std::vector< double > &	ps_total_charge_density (std::vector< double > ps_dens__)

std::vector< double > const &	ps_total_charge_density () const

void	add_ae_paw_wf (std::vector< double > f__)
	Add all-electron PAW wave-function. More...

std::vector< double > const &	ae_paw_wf (int i__) const
	Get all-electron PAW wave-function. More...

int	num_ae_paw_wf () const
	Get the number of all-electron PAW wave-functions. More...

void	add_ps_paw_wf (std::vector< double > f__)

std::vector< double > const &	ps_paw_wf (int i__) const

int	num_ps_paw_wf () const

auto const &	ae_paw_wfs_array () const

auto const &	ps_paw_wfs_array () const

auto const &	paw_ae_core_charge_density () const

auto &	paw_ae_core_charge_density (std::vector< double > inp__)

auto const &	paw_wf_occ () const

auto &	paw_wf_occ (std::vector< double > inp__)

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

int	zn () const
	Return ionic charge (as positive integer). More...

int	zn (int zn__)
	Set ionic charge. More...

std::string const &	symbol () const

std::string const &	name () const

double	mass () const
	Return atomic mass. More...

double	mt_radius () const
	Return muffin-tin radius. More...

int	num_mt_points () const
	Return number of muffin-tin radial grid points. More...

Radial_grid< double > const &	radial_grid () const

Radial_grid< double > const &	free_atom_radial_grid () const

double	radial_grid (int ir) const

double	free_atom_radial_grid (int ir) const

int	num_atomic_levels () const

atomic_level_descriptor const &	atomic_level (int idx) const

double	num_core_electrons () const

double	num_valence_electrons () const

double	free_atom_density (const int idx) const
	Get free atom density at i-th point of radial grid. More...

double	free_atom_density (double x) const
	Get free atom density at point x. More...

void	free_atom_density (std::vector< double > rho__)
	Set the free atom all-electron density. More...

int	num_aw_descriptors () const

auto const &	aw_descriptor (int l) const

int	num_lo_descriptors () const

auto const &	lo_descriptor (int idx) const

int	max_aw_order () const

int	aw_order (int l__) const
	Order of augmented wave radial functions for a given l. More...

auto const &	indexr () const
	Return const reference to the index of radial functions. More...

auto const &	indexr_wfs () const

auto const &	indexr_hub () const

auto const &	indexr (int i) const

int	indexr_by_l_order (int l, int order) const

int	indexr_by_idxlo (int idxlo) const

auto const &	indexb () const

auto const &	indexb (int i) const

int	indexb_by_l_m_order (int l, int m, int order) const

int	indexb_by_lm_order (int lm, int order) const

int	mt_aw_basis_size () const

int	mt_lo_basis_size () const

int	mt_basis_size () const
	Total number of muffin-tin basis functions (APW + LO). More...

int	mt_radial_basis_size () const
	Total number of radial basis functions. More...

auto const &	indexb_wfs () const

auto const &	indexb_hub () const
	Return whole index of hubbard basis functions. More...

auto const &	hubbard_radial_function (int i) const

void	set_symbol (const std::string symbol__)

void	set_zn (int zn__)

void	set_mass (double mass__)

void	set_configuration (int n, int l, int k, double occupancy, bool core)

int	num_atoms () const
	Return number of atoms of a given type. More...

int	atom_id (int idx) const
	Return atom ID (global index) by the index of atom within a given type. More...

void	add_atom_id (int atom_id__)
	Add global index of atom to this atom type. More...

bool	initialized () const

std::string const &	label () const

std::string const &	file_name () const

void	d_mtrx_ion (sddk::matrix< double > const &d_mtrx_ion__)

auto const &	d_mtrx_ion () const

bool	is_paw () const

bool	is_paw (bool is_paw__)

double	paw_core_energy () const

double	paw_core_energy (double paw_core_energy__)

auto const &	idx_radial_integrals () const

auto &	rf_coef () const

auto &	vrf_coef () const

auto const &	parameters () const

auto	f_coefficients (int xi1, int xi2, int s1, int s2) const

auto const &	q_radial_function (int idxrf1__, int idxrf2__, int l__) const

bool	spin_orbit_coupling () const

bool	spin_orbit_coupling (bool so__)

bool	hubbard_correction () const
	Get the Hubbard correction switch. More...

bool	hubbard_correction (bool ldapu__)
	Set the Hubbard correction switch. More...

bool	compare_index_beta_functions (const int xi, const int xj) const
	Compare indices of beta projectors. More...

const auto &	lo_descriptor_hub () const

auto const &	lo_descriptor_hub (int idx__) const

int	lmax_apw () const

int	lmmax_apw () const

int	lmax_lo () const

int	lmax_ps_atomic_wf () const
	Return maximum orbital quantum number for the atomic wave-functions. More...

int	lmax_beta () const
	Maximum orbital quantum number between all beta-projector radial functions. More...

auto const &	gaunt_coefs () const

Protected Attributes
Radial_grid< double >	radial_grid_
	Radial grid of the muffin-tin sphere. More...

Spline< double >	free_atom_density_spline_
	Density of a free atom. More...

std::vector< double >	free_atom_density_
	Density of a free atom as read from the input file. More...

Radial_grid< double >	free_atom_radial_grid_
	Radial grid of a free atom. More...

Private Member Functions
void	read_hubbard_input ()
	Pass information from the hubbard input section (parsed in input.hpp) to the atom type. More...

void	generate_f_coefficients ()
	Generate coefficients used in spin-orbit case. More...

void	read_input_core (nlohmann::json const &parser)

void	read_input_aw (nlohmann::json const &parser)

void	read_input_lo (nlohmann::json const &parser)

void	read_pseudo_uspp (nlohmann::json const &parser)

void	read_pseudo_paw (nlohmann::json const &parser)

void	read_input (std::string const &str__)
	Read atomic parameters from json file or string. More...

void	init_aw_descriptors ()
	Initialize descriptors of the augmented-wave radial functions. More...

	Atom_type (Atom_type const &src)=delete

Atom_type &	operator= (Atom_type const &src)=delete

Private Attributes
Simulation_parameters const &	parameters_
	Basic parameters. More...

int	id_ {-1}
	Unique id of atom type in the range [0, \( N_{types} \)). More...

std::string	label_
	Unique string label for the atom type. More...

std::string	symbol_
	Chemical element symbol. More...

std::string	name_
	Chemical element name. More...

int	zn_ {0}
	Nucleus charge or pseudocharge, treated as positive(!) integer. More...

double	mass_ {0}
	Atom mass. More...

std::vector< atomic_level_descriptor >	atomic_levels_
	List of atomic levels. More...

double	num_core_electrons_ {0}
	Number of core electrons. More...

double	num_valence_electrons_ {0}
	Number of valence electrons. More...

radial_solution_descriptor_set	aw_default_l_
	Default augmented wave configuration. More...

std::vector< radial_solution_descriptor_set >	aw_specific_l_
	Augmented wave configuration for specific l. More...

std::vector< radial_solution_descriptor_set >	aw_descriptors_
	List of radial descriptor sets used to construct augmented waves. More...

std::vector< local_orbital_descriptor >	lo_descriptors_
	List of radial descriptor sets used to construct local orbitals. More...

int	max_aw_order_ {0}
	Maximum number of AW radial functions across angular momentums. More...

radial_functions_index	indexr_
	Index of radial basis functions. More...

basis_functions_index	indexb_
	Index of atomic basis functions (radial function * spherical harmonic). More...

radial_functions_index	indexr_wfs_
	Index for the radial atomic functions. More...

basis_functions_index	indexb_wfs_
	Index of atomic wavefunctions (radial function * spherical harmonic). More...

std::vector< hubbard_orbital_descriptor >	lo_descriptors_hub_
	List of Hubbard orbital descriptors. More...

radial_functions_index	indexr_hub_
	Index of radial functions for hubbard orbitals. More...

basis_functions_index	indexb_hub_
	Index of basis functions for hubbard orbitals. More...

std::vector< std::pair< angular_momentum, Spline< double > > >	beta_radial_functions_
	Radial functions of beta-projectors. More...

std::vector< ps_atomic_wf_descriptor >	ps_atomic_wfs_
	Atomic wave-functions used to setup the initial subspace and to apply U-correction. More...

sddk::mdarray< Spline< double >, 2 >	q_radial_functions_l_
	Radial functions of the Q-operator. More...

bool	augment_ {false}
	True if the pseudopotential is soft and charge augmentation is required. More...

std::vector< double >	local_potential_
	Local part of pseudopotential. More...

std::vector< double >	ps_core_charge_density_
	Pseudo-core charge density (used by PP-PW method in non-linear core correction). More...

std::vector< double >	ps_total_charge_density_
	Total pseudo-charge density (used by PP-PW method to setup initial density). More...

sddk::mdarray< double, 2 >	d_mtrx_ion_
	Ionic part of D-operator matrix. More...

bool	is_paw_ {false}
	True if the pseudopotential is used for PAW. More...

bool	paw_core_energy_ {0}
	Core energy of PAW. More...

std::vector< std::vector< double > >	ae_paw_wfs_
	List of all-electron wave functions of the PAW method. More...

sddk::mdarray< double, 2 >	ae_paw_wfs_array_
	All-electron wave functions of the PAW method packed in a single array. More...

std::vector< std::vector< double > >	ps_paw_wfs_
	List of pseudo wave functions of the PAW method. More...

sddk::mdarray< double, 2 >	ps_paw_wfs_array_
	Pseudo wave functions of the PAW method packed in a single array. More...

std::vector< double >	paw_wf_occ_
	Occupations of PAW wave-functions. More...

std::vector< double >	paw_ae_core_charge_density_
	Core electron contribution to all electron charge density in PAW method. More...

bool	spin_orbit_coupling_ {false}
	True if the pseudo potential includes spin orbit coupling. More...

bool	hubbard_correction_ {false}
	Hubbard correction. More...

sddk::matrix< std::complex< double > >	p_mtrx_
	Inverse of (Q_{\xi \xi'j}^{-1} + beta_pw^{H}_{\xi} * beta_pw_{xi'}) More...

sddk::mdarray< std::complex< double >, 4 >	f_coefficients_

std::vector< int >	atom_id_
	List of atom indices (global) for a given type. More...

std::string	file_name_
	Name of the input file for this atom type. More...

sddk::mdarray< int, 2 >	idx_radial_integrals_

sddk::mdarray< double, 3 >	rf_coef_

sddk::mdarray< double, 3 >	vrf_coef_

std::unique_ptr< Gaunt_coefficients< std::complex< double > > >	gaunt_coefs_ {nullptr}
	Non-zero Gaunt coefficients. More...

int	lmax_apw_ {-1}
	Maximul orbital quantum number of LAPW basis functions. More...

bool	initialized_ {false}
	True if the atom type was initialized. More...

Detailed Description

Defines the properties of atom type.

Atoms wth the same properties are grouped by type.

Definition at line 92 of file atom_type.hpp.

Constructor & Destructor Documentation

◆ Atom_type() [1/2]

sirius::Atom_type::Atom_type	(	Simulation_parameters const &	parameters__,
		std::string	symbol__,
		std::string	name__,
		int	zn__,
		double	mass__,
		std::vector< atomic_level_descriptor > const &	levels__
	)

inline

Constructor.

Basic parameters of atom type are passed as constructor arguments.

Definition at line 339 of file atom_type.hpp.

◆ Atom_type() [2/2]

sirius::Atom_type::Atom_type	(	Simulation_parameters const &	parameters__,
		int	id__,
		std::string	label__,
		std::string	file_name__
	)

inline

Constructor.

ID of atom type and label are passed as arguments. The rest of parameters are obtained from the species input file.

Definition at line 353 of file atom_type.hpp.

Member Function Documentation

◆ read_hubbard_input()

void sirius::Atom_type::read_hubbard_input ( )

private

Pass information from the hubbard input section (parsed in input.hpp) to the atom type.

Definition at line 803 of file atom_type.cpp.

◆ generate_f_coefficients()

void sirius::Atom_type::generate_f_coefficients ( )

private

Generate coefficients used in spin-orbit case.

Definition at line 749 of file atom_type.cpp.

◆ read_input_core()

void sirius::Atom_type::read_input_core ( nlohmann::json const & parser )

inlineprivate

Definition at line 382 of file atom_type.cpp.

◆ read_input_aw()

void sirius::Atom_type::read_input_aw ( nlohmann::json const & parser )

inlineprivate

Definition at line 444 of file atom_type.cpp.

◆ read_input_lo()

void sirius::Atom_type::read_input_lo ( nlohmann::json const & parser )

inlineprivate

Definition at line 474 of file atom_type.cpp.

◆ read_pseudo_uspp()

void sirius::Atom_type::read_pseudo_uspp ( nlohmann::json const & parser )

inlineprivate

Definition at line 504 of file atom_type.cpp.

◆ read_pseudo_paw()

void sirius::Atom_type::read_pseudo_paw ( nlohmann::json const & parser )

inlineprivate

Definition at line 646 of file atom_type.cpp.

◆ read_input()

void sirius::Atom_type::read_input ( std::string const & str__ )

inlineprivate

Read atomic parameters from json file or string.

Definition at line 701 of file atom_type.cpp.

◆ init_aw_descriptors()

void sirius::Atom_type::init_aw_descriptors ( )

inlineprivate

Initialize descriptors of the augmented-wave radial functions.

Definition at line 291 of file atom_type.hpp.

◆ init()

void sirius::Atom_type::init ( )

Initialize the atom type.

Once the unit cell is populated with all atom types and atoms, each atom type can be initialized.

Definition at line 31 of file atom_type.cpp.

◆ init_free_atom_density()

void sirius::Atom_type::init_free_atom_density ( bool smooth )

Initialize the free atom density (smooth or true).

write smoothed density *‍/

Definition at line 241 of file atom_type.cpp.

◆ add_hubbard_orbital()

void sirius::Atom_type::add_hubbard_orbital	(	int	n__,
		int	l__,
		double	occ__,
		double	U,
		double	J,
		const double *	hub_coef__,
		double	alpha__,
		double	beta__,
		double	J0__,
		std::vector< double >	initial_occupancy__,
		const bool	use_for_calculations__
	)

Add a hubbard orbital to a list.

All atomic functions must already be loaded prior to callinig this function. Atomic wave-functions (chi in the uspp file) are used as a definition of "localized orbitals" to which U-correction is applied. Full treatment of spin is not considered. In case of spinor wave-functions the are averaged between l+1/2 and l-1/2 states.

Definition at line 889 of file atom_type.cpp.

◆ print_info()

void sirius::Atom_type::print_info ( std::ostream & out__ ) const

Print basic info to standard output.

Definition at line 277 of file atom_type.cpp.

◆ set_radial_grid() [1/2]

void sirius::Atom_type::set_radial_grid	(	radial_grid_t	grid_type__,
		int	num_points__,
		double	rmin__,
		double	rmax__,
		double	p__
	)

inline

Set the radial grid of the given type.

Definition at line 384 of file atom_type.hpp.

◆ set_radial_grid() [2/2]

void sirius::Atom_type::set_radial_grid	(	int	num_points__,
		double const *	points__
	)

inline

Set external radial grid.

Definition at line 393 of file atom_type.hpp.

◆ set_free_atom_radial_grid() [1/2]

void sirius::Atom_type::set_free_atom_radial_grid	(	int	num_points__,
		double const *	points__
	)

inline

Set radial grid of the free atom.

The grid is extended to effective infinity (usually > 100 a.u.)

Definition at line 403 of file atom_type.hpp.

◆ set_free_atom_radial_grid() [2/2]

void sirius::Atom_type::set_free_atom_radial_grid ( Radial_grid< double > && rgrid__ )

inline

Definition at line 411 of file atom_type.hpp.

◆ add_aw_descriptor()

void sirius::Atom_type::add_aw_descriptor	(	int	n,
		int	l,
		double	enu,
		int	dme,
		int	auto_enu
	)

inline

Add augmented-wave descriptor.

Definition at line 417 of file atom_type.hpp.

◆ add_lo_descriptor() [1/2]

void sirius::Atom_type::add_lo_descriptor	(	int	ilo,
		int	n,
		int	l,
		double	enu,
		int	dme,
		int	auto_enu
	)

inline

Add local orbital descriptor.

Definition at line 445 of file atom_type.hpp.

◆ add_lo_descriptor() [2/2]

void sirius::Atom_type::add_lo_descriptor ( local_orbital_descriptor const & lod__ )

inline

Add the entire local orbital descriptor.

Definition at line 485 of file atom_type.hpp.

◆ add_ps_atomic_wf()

void sirius::Atom_type::add_ps_atomic_wf	(	int	n__,
		angular_momentum	am__,
		std::vector< double >	f__,
		double	occ__ = `0.0`
	)

inline

Add atomic radial function to the list.

Definition at line 491 of file atom_type.hpp.

◆ ps_atomic_wf()

auto const & sirius::Atom_type::ps_atomic_wf ( int idx__ ) const

inline

Return a tuple describing a given atomic radial function.

Definition at line 506 of file atom_type.hpp.

◆ add_beta_radial_function()

void sirius::Atom_type::add_beta_radial_function	(	angular_momentum	am__,
		std::vector< double >	beta__
	)

inline

Add a radial function of beta-projector to a list of functions.

This is the only allowed way to add beta projectors.

Definition at line 513 of file atom_type.hpp.

◆ num_beta_radial_functions()

int sirius::Atom_type::num_beta_radial_functions ( ) const

inline

Number of beta-radial functions.

Definition at line 523 of file atom_type.hpp.

◆ beta_radial_function()

auto const & sirius::Atom_type::beta_radial_function ( rf_index idxrf__ ) const

inline

Return a radial beta function.

Definition at line 529 of file atom_type.hpp.

◆ add_q_radial_function()

void sirius::Atom_type::add_q_radial_function	(	int	idxrf1__,
		int	idxrf2__,
		int	l__,
		std::vector< double >	qrf__
	)

inline

Add radial function of the augmentation charge.

Radial functions of beta projectors must be added already. Their total number will be used to deterimine the storage size for the radial functions of the augmented charge.

Definition at line 537 of file atom_type.hpp.

◆ augment()

bool sirius::Atom_type::augment ( ) const

inline

Return true if this atom type has an augementation charge.

Definition at line 569 of file atom_type.hpp.

◆ local_potential() [1/2]

std::vector< double > & sirius::Atom_type::local_potential ( std::vector< double > vloc__ )

inline

Set the radial function of the local potential.

Definition at line 575 of file atom_type.hpp.

◆ local_potential() [2/2]

std::vector< double > const & sirius::Atom_type::local_potential ( ) const

inline

Get the radial function of the local potential.

Definition at line 582 of file atom_type.hpp.

◆ ps_core_charge_density() [1/2]

std::vector< double > & sirius::Atom_type::ps_core_charge_density ( std::vector< double > ps_core__ )

inline

Definition at line 587 of file atom_type.hpp.

◆ ps_core_charge_density() [2/2]

std::vector< double > const & sirius::Atom_type::ps_core_charge_density ( ) const

inline

Definition at line 593 of file atom_type.hpp.

◆ ps_total_charge_density() [1/2]

std::vector< double > & sirius::Atom_type::ps_total_charge_density ( std::vector< double > ps_dens__ )

inline

Definition at line 598 of file atom_type.hpp.

◆ ps_total_charge_density() [2/2]

std::vector< double > const & sirius::Atom_type::ps_total_charge_density ( ) const

inline

Definition at line 604 of file atom_type.hpp.

◆ add_ae_paw_wf()

void sirius::Atom_type::add_ae_paw_wf ( std::vector< double > f__ )

inline

Add all-electron PAW wave-function.

Definition at line 610 of file atom_type.hpp.

◆ ae_paw_wf()

std::vector< double > const & sirius::Atom_type::ae_paw_wf ( int i__ ) const

inline

Get all-electron PAW wave-function.

Definition at line 616 of file atom_type.hpp.

◆ num_ae_paw_wf()

int sirius::Atom_type::num_ae_paw_wf ( ) const

inline

Get the number of all-electron PAW wave-functions.

Definition at line 622 of file atom_type.hpp.

◆ add_ps_paw_wf()

void sirius::Atom_type::add_ps_paw_wf ( std::vector< double > f__ )

inline

Definition at line 627 of file atom_type.hpp.

◆ ps_paw_wf()

std::vector< double > const & sirius::Atom_type::ps_paw_wf ( int i__ ) const

inline

Definition at line 632 of file atom_type.hpp.

◆ num_ps_paw_wf()

int sirius::Atom_type::num_ps_paw_wf ( ) const

inline

Definition at line 637 of file atom_type.hpp.

◆ ae_paw_wfs_array()

auto const & sirius::Atom_type::ae_paw_wfs_array ( ) const

inline

Definition at line 642 of file atom_type.hpp.

◆ ps_paw_wfs_array()

auto const & sirius::Atom_type::ps_paw_wfs_array ( ) const

inline

Definition at line 647 of file atom_type.hpp.

◆ paw_ae_core_charge_density() [1/2]

auto const & sirius::Atom_type::paw_ae_core_charge_density ( ) const

inline

Definition at line 652 of file atom_type.hpp.

◆ paw_ae_core_charge_density() [2/2]

auto & sirius::Atom_type::paw_ae_core_charge_density ( std::vector< double > inp__ )

inline

Definition at line 657 of file atom_type.hpp.

◆ paw_wf_occ() [1/2]

auto const & sirius::Atom_type::paw_wf_occ ( ) const

inline

Definition at line 663 of file atom_type.hpp.

◆ paw_wf_occ() [2/2]

auto & sirius::Atom_type::paw_wf_occ ( std::vector< double > inp__ )

inline

Definition at line 668 of file atom_type.hpp.

◆ id()

int sirius::Atom_type::id ( ) const

inline

Return atom type id.

Definition at line 675 of file atom_type.hpp.

◆ zn() [1/2]

int sirius::Atom_type::zn ( ) const

inline

Return ionic charge (as positive integer).

Definition at line 681 of file atom_type.hpp.

◆ zn() [2/2]

int sirius::Atom_type::zn ( int zn__ )

inline

Set ionic charge.

Definition at line 688 of file atom_type.hpp.

◆ symbol()

std::string const & sirius::Atom_type::symbol ( ) const

inline

Definition at line 694 of file atom_type.hpp.

◆ name()

std::string const & sirius::Atom_type::name ( ) const

inline

Definition at line 699 of file atom_type.hpp.

◆ mass()

double sirius::Atom_type::mass ( ) const

inline

Return atomic mass.

Definition at line 705 of file atom_type.hpp.

◆ mt_radius()

double sirius::Atom_type::mt_radius ( ) const

inline

Return muffin-tin radius.

This is the last point of the radial grid.

Definition at line 712 of file atom_type.hpp.

◆ num_mt_points()

int sirius::Atom_type::num_mt_points ( ) const

inline

Return number of muffin-tin radial grid points.

Definition at line 718 of file atom_type.hpp.

◆ radial_grid() [1/2]

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

inline

Definition at line 724 of file atom_type.hpp.

◆ free_atom_radial_grid() [1/2]

Radial_grid< double > const & sirius::Atom_type::free_atom_radial_grid ( ) const

inline

Definition at line 730 of file atom_type.hpp.

◆ radial_grid() [2/2]

double sirius::Atom_type::radial_grid ( int ir ) const

inline

Definition at line 735 of file atom_type.hpp.

◆ free_atom_radial_grid() [2/2]

double sirius::Atom_type::free_atom_radial_grid ( int ir ) const

inline

Definition at line 740 of file atom_type.hpp.

◆ num_atomic_levels()

int sirius::Atom_type::num_atomic_levels ( ) const

inline

Definition at line 745 of file atom_type.hpp.

◆ atomic_level()

atomic_level_descriptor const & sirius::Atom_type::atomic_level ( int idx ) const

inline

Definition at line 750 of file atom_type.hpp.

◆ num_core_electrons()

double sirius::Atom_type::num_core_electrons ( ) const

inline

Definition at line 755 of file atom_type.hpp.

◆ num_valence_electrons()

double sirius::Atom_type::num_valence_electrons ( ) const

inline

Definition at line 760 of file atom_type.hpp.

◆ free_atom_density() [1/3]

double sirius::Atom_type::free_atom_density ( const int idx ) const

inline

Get free atom density at i-th point of radial grid.

Definition at line 766 of file atom_type.hpp.

◆ free_atom_density() [2/3]

double sirius::Atom_type::free_atom_density ( double x ) const

inline

Get free atom density at point x.

Definition at line 772 of file atom_type.hpp.

◆ free_atom_density() [3/3]

void sirius::Atom_type::free_atom_density ( std::vector< double > rho__ )

inline

Set the free atom all-electron density.

Definition at line 778 of file atom_type.hpp.

◆ num_aw_descriptors()

int sirius::Atom_type::num_aw_descriptors ( ) const

inline

Definition at line 783 of file atom_type.hpp.

◆ aw_descriptor()

auto const & sirius::Atom_type::aw_descriptor ( int l ) const

inline

Definition at line 788 of file atom_type.hpp.

◆ num_lo_descriptors()

int sirius::Atom_type::num_lo_descriptors ( ) const

inline

Definition at line 794 of file atom_type.hpp.

◆ lo_descriptor()

auto const & sirius::Atom_type::lo_descriptor ( int idx ) const

inline

Definition at line 799 of file atom_type.hpp.

◆ max_aw_order()

int sirius::Atom_type::max_aw_order ( ) const

inline

Definition at line 804 of file atom_type.hpp.

◆ aw_order()

int sirius::Atom_type::aw_order ( int l__ ) const

inline

Order of augmented wave radial functions for a given l.

Definition at line 810 of file atom_type.hpp.

◆ indexr() [1/2]

auto const & sirius::Atom_type::indexr ( ) const

inline

Return const reference to the index of radial functions.

The index can be used to determine the total number of radial functions

Definition at line 817 of file atom_type.hpp.

◆ indexr_wfs()

auto const & sirius::Atom_type::indexr_wfs ( ) const

inline

Definition at line 822 of file atom_type.hpp.

◆ indexr_hub()

auto const & sirius::Atom_type::indexr_hub ( ) const

inline

Definition at line 827 of file atom_type.hpp.

◆ indexr() [2/2]

auto const & sirius::Atom_type::indexr ( int i ) const

inline

Definition at line 832 of file atom_type.hpp.

◆ indexr_by_l_order()

int sirius::Atom_type::indexr_by_l_order	(	int	l,
		int	order
	)		const

inline

Definition at line 838 of file atom_type.hpp.

◆ indexr_by_idxlo()

int sirius::Atom_type::indexr_by_idxlo ( int idxlo ) const

inline

Definition at line 843 of file atom_type.hpp.

◆ indexb() [1/2]

auto const & sirius::Atom_type::indexb ( ) const

inline

Definition at line 848 of file atom_type.hpp.

◆ indexb() [2/2]

auto const & sirius::Atom_type::indexb ( int i ) const

inline

Definition at line 853 of file atom_type.hpp.

◆ indexb_by_l_m_order()

int sirius::Atom_type::indexb_by_l_m_order	(	int	l,
		int	m,
		int	order
	)		const

inline

Definition at line 859 of file atom_type.hpp.

◆ indexb_by_lm_order()

int sirius::Atom_type::indexb_by_lm_order	(	int	lm,
		int	order
	)		const

inline

Definition at line 864 of file atom_type.hpp.

◆ mt_aw_basis_size()

int sirius::Atom_type::mt_aw_basis_size ( ) const

inline

Definition at line 869 of file atom_type.hpp.

◆ mt_lo_basis_size()

int sirius::Atom_type::mt_lo_basis_size ( ) const

inline

Definition at line 874 of file atom_type.hpp.

◆ mt_basis_size()

int sirius::Atom_type::mt_basis_size ( ) const

inline

Total number of muffin-tin basis functions (APW + LO).

Definition at line 880 of file atom_type.hpp.

◆ mt_radial_basis_size()

int sirius::Atom_type::mt_radial_basis_size ( ) const

inline

Total number of radial basis functions.

Definition at line 886 of file atom_type.hpp.

◆ indexb_wfs()

auto const & sirius::Atom_type::indexb_wfs ( ) const

inline

Definition at line 891 of file atom_type.hpp.

◆ indexb_hub()

auto const & sirius::Atom_type::indexb_hub ( ) const

inline

Return whole index of hubbard basis functions.

Definition at line 897 of file atom_type.hpp.

◆ hubbard_radial_function()

auto const & sirius::Atom_type::hubbard_radial_function ( int i ) const

inline

Definition at line 902 of file atom_type.hpp.

◆ set_symbol()

void sirius::Atom_type::set_symbol ( const std::string symbol__ )

inline

Definition at line 907 of file atom_type.hpp.

◆ set_zn()

void sirius::Atom_type::set_zn ( int zn__ )

inline

Definition at line 912 of file atom_type.hpp.

◆ set_mass()

void sirius::Atom_type::set_mass ( double mass__ )

inline

Definition at line 917 of file atom_type.hpp.

◆ set_configuration()

void sirius::Atom_type::set_configuration	(	int	n,
		int	l,
		int	k,
		double	occupancy,
		bool	core
	)

inline

Definition at line 922 of file atom_type.hpp.

◆ num_atoms()

int sirius::Atom_type::num_atoms ( ) const

inline

Return number of atoms of a given type.

Definition at line 934 of file atom_type.hpp.

◆ atom_id()

int sirius::Atom_type::atom_id ( int idx ) const

inline

Return atom ID (global index) by the index of atom within a given type.

Definition at line 940 of file atom_type.hpp.

◆ add_atom_id()

void sirius::Atom_type::add_atom_id ( int atom_id__ )

inline

Add global index of atom to this atom type.

Definition at line 946 of file atom_type.hpp.

◆ initialized()

bool sirius::Atom_type::initialized ( ) const

inline

Definition at line 951 of file atom_type.hpp.

◆ label()

std::string const & sirius::Atom_type::label ( ) const

inline

Definition at line 956 of file atom_type.hpp.

◆ file_name()

std::string const & sirius::Atom_type::file_name ( ) const

inline

Definition at line 961 of file atom_type.hpp.

◆ d_mtrx_ion() [1/2]

void sirius::Atom_type::d_mtrx_ion ( sddk::matrix< double > const & d_mtrx_ion__ )

inline

Definition at line 966 of file atom_type.hpp.

◆ d_mtrx_ion() [2/2]

auto const & sirius::Atom_type::d_mtrx_ion ( ) const

inline

Definition at line 973 of file atom_type.hpp.

◆ is_paw() [1/2]

bool sirius::Atom_type::is_paw ( ) const

inline

Definition at line 978 of file atom_type.hpp.

◆ is_paw() [2/2]

bool sirius::Atom_type::is_paw ( bool is_paw__ )

inline

Definition at line 983 of file atom_type.hpp.

◆ paw_core_energy() [1/2]

double sirius::Atom_type::paw_core_energy ( ) const

inline

Definition at line 989 of file atom_type.hpp.

◆ paw_core_energy() [2/2]

double sirius::Atom_type::paw_core_energy ( double paw_core_energy__ )

inline

Definition at line 994 of file atom_type.hpp.

◆ idx_radial_integrals()

auto const & sirius::Atom_type::idx_radial_integrals ( ) const

inline

Definition at line 1000 of file atom_type.hpp.

◆ rf_coef()

auto & sirius::Atom_type::rf_coef ( ) const

inline

Definition at line 1005 of file atom_type.hpp.

◆ vrf_coef()

auto & sirius::Atom_type::vrf_coef ( ) const

inline

Definition at line 1010 of file atom_type.hpp.

◆ parameters()

auto const & sirius::Atom_type::parameters ( ) const

inline

Definition at line 1015 of file atom_type.hpp.

◆ f_coefficients()

auto sirius::Atom_type::f_coefficients	(	int	xi1,
		int	xi2,
		int	s1,
		int	s2
	)		const

inline

Definition at line 1020 of file atom_type.hpp.

◆ q_radial_function()

auto const & sirius::Atom_type::q_radial_function	(	int	idxrf1__,
		int	idxrf2__,
		int	l__
	)		const

inline

Definition at line 1025 of file atom_type.hpp.

◆ spin_orbit_coupling() [1/2]

bool sirius::Atom_type::spin_orbit_coupling ( ) const

inline

Definition at line 1036 of file atom_type.hpp.

◆ spin_orbit_coupling() [2/2]

bool sirius::Atom_type::spin_orbit_coupling ( bool so__ )

inline

Definition at line 1041 of file atom_type.hpp.

◆ hubbard_correction() [1/2]

bool sirius::Atom_type::hubbard_correction ( ) const

inline

Get the Hubbard correction switch.

Definition at line 1048 of file atom_type.hpp.

◆ hubbard_correction() [2/2]

bool sirius::Atom_type::hubbard_correction ( bool ldapu__ )

inline

Set the Hubbard correction switch.

Definition at line 1054 of file atom_type.hpp.

◆ compare_index_beta_functions()

bool sirius::Atom_type::compare_index_beta_functions	(	const int	xi,
		const int	xj
	)		const

inline

Compare indices of beta projectors.

Compare the angular, total angular momentum and radial part of the beta projectors, leaving the m index free. Only useful when spin orbit coupling is included.

Definition at line 1063 of file atom_type.hpp.

◆ lo_descriptor_hub() [1/2]

const auto & sirius::Atom_type::lo_descriptor_hub ( ) const

inline

Return a vector containing all information about the localized atomic orbitals used to generate the Hubbard subspace.

Definition at line 1070 of file atom_type.hpp.

◆ lo_descriptor_hub() [2/2]

auto const & sirius::Atom_type::lo_descriptor_hub ( int idx__ ) const

inline

Definition at line 1075 of file atom_type.hpp.

◆ lmax_apw()

int sirius::Atom_type::lmax_apw ( ) const

inline

Definition at line 1080 of file atom_type.hpp.

◆ lmmax_apw()

int sirius::Atom_type::lmmax_apw ( ) const

inline

Definition at line 1089 of file atom_type.hpp.

◆ lmax_lo()

int sirius::Atom_type::lmax_lo ( ) const

inline

Definition at line 1094 of file atom_type.hpp.

◆ lmax_ps_atomic_wf()

int sirius::Atom_type::lmax_ps_atomic_wf ( ) const

inline

Return maximum orbital quantum number for the atomic wave-functions.

Definition at line 1104 of file atom_type.hpp.

◆ lmax_beta()

int sirius::Atom_type::lmax_beta ( ) const

inline

Maximum orbital quantum number between all beta-projector radial functions.

Definition at line 1115 of file atom_type.hpp.

◆ gaunt_coefs()

auto const & sirius::Atom_type::gaunt_coefs ( ) const

inline

Definition at line 1125 of file atom_type.hpp.

Member Data Documentation

◆ parameters_

Simulation_parameters const& sirius::Atom_type::parameters_

private

Basic parameters.

Definition at line 96 of file atom_type.hpp.

◆ id_

int sirius::Atom_type::id_ {-1}

private

Unique id of atom type in the range [0, \( N_{types} \)).

Definition at line 99 of file atom_type.hpp.

◆ label_

std::string sirius::Atom_type::label_

private

Unique string label for the atom type.

Definition at line 102 of file atom_type.hpp.

◆ symbol_

std::string sirius::Atom_type::symbol_

private

Chemical element symbol.

Definition at line 105 of file atom_type.hpp.

◆ name_

std::string sirius::Atom_type::name_

private

Chemical element name.

Definition at line 108 of file atom_type.hpp.

◆ zn_

int sirius::Atom_type::zn_ {0}

private

Nucleus charge or pseudocharge, treated as positive(!) integer.

Definition at line 111 of file atom_type.hpp.

◆ mass_

double sirius::Atom_type::mass_ {0}

private

Atom mass.

Definition at line 114 of file atom_type.hpp.

◆ atomic_levels_

std::vector<atomic_level_descriptor> sirius::Atom_type::atomic_levels_

private

List of atomic levels.

Low-energy levels are core states. Information about core states is defined in the species file.

Definition at line 118 of file atom_type.hpp.

◆ num_core_electrons_

double sirius::Atom_type::num_core_electrons_ {0}

private

Number of core electrons.

Definition at line 121 of file atom_type.hpp.

◆ num_valence_electrons_

double sirius::Atom_type::num_valence_electrons_ {0}

private

Number of valence electrons.

Definition at line 124 of file atom_type.hpp.

◆ aw_default_l_

radial_solution_descriptor_set sirius::Atom_type::aw_default_l_

private

Default augmented wave configuration.

Definition at line 127 of file atom_type.hpp.

◆ aw_specific_l_

std::vector<radial_solution_descriptor_set> sirius::Atom_type::aw_specific_l_

private

Augmented wave configuration for specific l.

Definition at line 130 of file atom_type.hpp.

◆ aw_descriptors_

std::vector<radial_solution_descriptor_set> sirius::Atom_type::aw_descriptors_

private

List of radial descriptor sets used to construct augmented waves.

Definition at line 133 of file atom_type.hpp.

◆ lo_descriptors_

std::vector<local_orbital_descriptor> sirius::Atom_type::lo_descriptors_

private

List of radial descriptor sets used to construct local orbitals.

In case of LAPW this list defines all local orbitals for a given atom type. In case of PP-PW this is a list of all beta-projectors.

Definition at line 138 of file atom_type.hpp.

◆ max_aw_order_

int sirius::Atom_type::max_aw_order_ {0}

private

Maximum number of AW radial functions across angular momentums.

Definition at line 141 of file atom_type.hpp.

◆ indexr_

radial_functions_index sirius::Atom_type::indexr_

private

Index of radial basis functions.

In LAPW this index is used to iterate over combined set of APW and local-orbital radial functions. In pseudo_potential case this index is used to iterate over radial part of beta-projectors.

Definition at line 146 of file atom_type.hpp.

◆ indexb_

basis_functions_index sirius::Atom_type::indexb_

private

Index of atomic basis functions (radial function * spherical harmonic).

This index is used in LAPW to combine APW and local-orbital muffin-tin functions

Definition at line 150 of file atom_type.hpp.

◆ indexr_wfs_

radial_functions_index sirius::Atom_type::indexr_wfs_

private

Index for the radial atomic functions.

Definition at line 153 of file atom_type.hpp.

◆ indexb_wfs_

basis_functions_index sirius::Atom_type::indexb_wfs_

private

Index of atomic wavefunctions (radial function * spherical harmonic).

Definition at line 156 of file atom_type.hpp.

◆ lo_descriptors_hub_

std::vector<hubbard_orbital_descriptor> sirius::Atom_type::lo_descriptors_hub_

private

List of Hubbard orbital descriptors.

List of sirius::hubbard_orbital_descriptor for each orbital. Each element of the list contains information about radial function and U and J parameters for the Hubbard correction. The list is compatible with the indexr_hub_ radial index.

Definition at line 162 of file atom_type.hpp.

◆ indexr_hub_

radial_functions_index sirius::Atom_type::indexr_hub_

private

Index of radial functions for hubbard orbitals.

Definition at line 165 of file atom_type.hpp.

◆ indexb_hub_

basis_functions_index sirius::Atom_type::indexb_hub_

private

Index of basis functions for hubbard orbitals.

Definition at line 168 of file atom_type.hpp.

◆ beta_radial_functions_

std::vector<std::pair<angular_momentum, Spline<double> > > sirius::Atom_type::beta_radial_functions_

private

Radial functions of beta-projectors.

This are the beta-function in the USPP file. Pairs of [l, beta_l(r)] are stored. In case of spin-orbit coupling orbital quantum numbers in this list can be positive and negative. This is used to derive the total angular momentum of the orbitals:

\[ j = \left\{ \begin{array}{ll} |\ell| - 0.5 & \ell < 0 \\ \ell + 0.5 & \ell > 0 \end{array} \right. \]

Definition at line 181 of file atom_type.hpp.

◆ ps_atomic_wfs_

std::vector<ps_atomic_wf_descriptor> sirius::Atom_type::ps_atomic_wfs_

private

Atomic wave-functions used to setup the initial subspace and to apply U-correction.

This are the chi wave-function in the USPP file. Lists of [n, j, occ, chi_l(r)] are stored. In case of spin-orbit coupling orbital angular quantum number j is equal to l +/- 1/2. Otherwise it is just l.

Definition at line 186 of file atom_type.hpp.

◆ q_radial_functions_l_

sddk::mdarray<Spline<double>, 2> sirius::Atom_type::q_radial_functions_l_

private

Radial functions of the Q-operator.

The dimension of this array is fully determined by the number and lmax of beta-projectors. Beta-projectors must be loaded before loading the Q radial functions.

Definition at line 191 of file atom_type.hpp.

◆ augment_

bool sirius::Atom_type::augment_ {false}

private

True if the pseudopotential is soft and charge augmentation is required.

Definition at line 194 of file atom_type.hpp.

◆ local_potential_

std::vector<double> sirius::Atom_type::local_potential_

private

Local part of pseudopotential.

Definition at line 197 of file atom_type.hpp.

◆ ps_core_charge_density_

std::vector<double> sirius::Atom_type::ps_core_charge_density_

private

Pseudo-core charge density (used by PP-PW method in non-linear core correction).

Definition at line 200 of file atom_type.hpp.

◆ ps_total_charge_density_

std::vector<double> sirius::Atom_type::ps_total_charge_density_

private

Total pseudo-charge density (used by PP-PW method to setup initial density).

Definition at line 203 of file atom_type.hpp.

◆ d_mtrx_ion_

sddk::mdarray<double, 2> sirius::Atom_type::d_mtrx_ion_

private

Ionic part of D-operator matrix.

Definition at line 206 of file atom_type.hpp.

◆ is_paw_

bool sirius::Atom_type::is_paw_ {false}

private

True if the pseudopotential is used for PAW.

Definition at line 209 of file atom_type.hpp.

◆ paw_core_energy_

bool sirius::Atom_type::paw_core_energy_ {0}

private

Core energy of PAW.

Definition at line 212 of file atom_type.hpp.

◆ ae_paw_wfs_

std::vector<std::vector<double> > sirius::Atom_type::ae_paw_wfs_

private

List of all-electron wave functions of the PAW method.

Definition at line 215 of file atom_type.hpp.

◆ ae_paw_wfs_array_

sddk::mdarray<double, 2> sirius::Atom_type::ae_paw_wfs_array_

private

All-electron wave functions of the PAW method packed in a single array.

The number of wave functions is equal to the number of beta-projectors.

Definition at line 219 of file atom_type.hpp.

◆ ps_paw_wfs_

std::vector<std::vector<double> > sirius::Atom_type::ps_paw_wfs_

private

List of pseudo wave functions of the PAW method.

Definition at line 222 of file atom_type.hpp.

◆ ps_paw_wfs_array_

sddk::mdarray<double, 2> sirius::Atom_type::ps_paw_wfs_array_

private

Pseudo wave functions of the PAW method packed in a single array.

The number of wave functions is equal to the number of beta-projectors.

Definition at line 226 of file atom_type.hpp.

◆ paw_wf_occ_

std::vector<double> sirius::Atom_type::paw_wf_occ_

private

Occupations of PAW wave-functions.

Length of vector is the same as the number of beta projectors. This is used for the initial guess of oribtal occupancies.

Definition at line 231 of file atom_type.hpp.

◆ paw_ae_core_charge_density_

std::vector<double> sirius::Atom_type::paw_ae_core_charge_density_

private

Core electron contribution to all electron charge density in PAW method.

Definition at line 234 of file atom_type.hpp.

◆ spin_orbit_coupling_

bool sirius::Atom_type::spin_orbit_coupling_ {false}

private

True if the pseudo potential includes spin orbit coupling.

Definition at line 237 of file atom_type.hpp.

◆ hubbard_correction_

bool sirius::Atom_type::hubbard_correction_ {false}

private

Hubbard correction.

Definition at line 240 of file atom_type.hpp.

◆ p_mtrx_

sddk::matrix<std::complex<double> > sirius::Atom_type::p_mtrx_

private

Inverse of (Q_{\xi \xi'j}^{-1} + beta_pw^{H}_{\xi} * beta_pw_{xi'})

Used in Chebyshev iterative solver as a block-diagonal preconditioner

Definition at line 244 of file atom_type.hpp.

◆ f_coefficients_

sddk::mdarray<std::complex<double>, 4> sirius::Atom_type::f_coefficients_

private

f_coefficients defined in doi:10.1103/PhysRevB.71.115106 Eq.9 only valid when SO interactions are on

Definition at line 248 of file atom_type.hpp.

◆ atom_id_

std::vector<int> sirius::Atom_type::atom_id_

private

List of atom indices (global) for a given type.

Definition at line 251 of file atom_type.hpp.

◆ file_name_

std::string sirius::Atom_type::file_name_

private

Name of the input file for this atom type.

Definition at line 254 of file atom_type.hpp.

◆ idx_radial_integrals_

sddk::mdarray<int, 2> sirius::Atom_type::idx_radial_integrals_

private

Definition at line 256 of file atom_type.hpp.

◆ rf_coef_

sddk::mdarray<double, 3> sirius::Atom_type::rf_coef_

mutableprivate

Definition at line 258 of file atom_type.hpp.

◆ vrf_coef_

sddk::mdarray<double, 3> sirius::Atom_type::vrf_coef_

mutableprivate

Definition at line 259 of file atom_type.hpp.

◆ gaunt_coefs_

std::unique_ptr<Gaunt_coefficients<std::complex<double> > > sirius::Atom_type::gaunt_coefs_ {nullptr}

private

Non-zero Gaunt coefficients.

Definition at line 262 of file atom_type.hpp.

◆ lmax_apw_

int sirius::Atom_type::lmax_apw_ {-1}

private

Maximul orbital quantum number of LAPW basis functions.

Definition at line 265 of file atom_type.hpp.

◆ initialized_

bool sirius::Atom_type::initialized_ {false}

private

True if the atom type was initialized.

After initialization it is forbidden to modify the parameters of the atom type.

Definition at line 269 of file atom_type.hpp.

◆ radial_grid_

Radial_grid<double> sirius::Atom_type::radial_grid_

protected

Radial grid of the muffin-tin sphere.

Definition at line 324 of file atom_type.hpp.

◆ free_atom_density_spline_

Spline<double> sirius::Atom_type::free_atom_density_spline_

protected

Density of a free atom.

Definition at line 327 of file atom_type.hpp.

◆ free_atom_density_

std::vector<double> sirius::Atom_type::free_atom_density_

protected

Density of a free atom as read from the input file.

Does not contain 4 Pi and r^2 prefactors.

Definition at line 331 of file atom_type.hpp.

◆ free_atom_radial_grid_

Radial_grid<double> sirius::Atom_type::free_atom_radial_grid_

protected

Radial grid of a free atom.

Definition at line 334 of file atom_type.hpp.

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

Public Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Atom_type() [1/2]

◆ Atom_type() [2/2]

Member Function Documentation

◆ read_hubbard_input()

◆ generate_f_coefficients()

◆ read_input_core()

◆ read_input_aw()

◆ read_input_lo()

◆ read_pseudo_uspp()

◆ read_pseudo_paw()

◆ read_input()

◆ init_aw_descriptors()

◆ init()

◆ init_free_atom_density()

◆ add_hubbard_orbital()

◆ print_info()

◆ set_radial_grid() [1/2]

◆ set_radial_grid() [2/2]

◆ set_free_atom_radial_grid() [1/2]

◆ set_free_atom_radial_grid() [2/2]

◆ add_aw_descriptor()

◆ add_lo_descriptor() [1/2]

◆ add_lo_descriptor() [2/2]

◆ add_ps_atomic_wf()

◆ ps_atomic_wf()

◆ add_beta_radial_function()

◆ num_beta_radial_functions()

◆ beta_radial_function()

◆ add_q_radial_function()

◆ augment()

◆ local_potential() [1/2]

◆ local_potential() [2/2]

◆ ps_core_charge_density() [1/2]

◆ ps_core_charge_density() [2/2]

◆ ps_total_charge_density() [1/2]

◆ ps_total_charge_density() [2/2]

◆ add_ae_paw_wf()

◆ ae_paw_wf()

◆ num_ae_paw_wf()

◆ add_ps_paw_wf()

◆ ps_paw_wf()

◆ num_ps_paw_wf()

◆ ae_paw_wfs_array()

◆ ps_paw_wfs_array()

◆ paw_ae_core_charge_density() [1/2]

◆ paw_ae_core_charge_density() [2/2]

◆ paw_wf_occ() [1/2]

◆ paw_wf_occ() [2/2]

◆ id()

◆ zn() [1/2]

◆ zn() [2/2]

◆ symbol()

◆ name()

◆ mass()

◆ mt_radius()

◆ num_mt_points()

◆ radial_grid() [1/2]

◆ free_atom_radial_grid() [1/2]

◆ radial_grid() [2/2]

◆ free_atom_radial_grid() [2/2]

◆ num_atomic_levels()

◆ atomic_level()

◆ num_core_electrons()

◆ num_valence_electrons()

◆ free_atom_density() [1/3]

◆ free_atom_density() [2/3]

◆ free_atom_density() [3/3]

◆ num_aw_descriptors()

◆ aw_descriptor()

◆ num_lo_descriptors()

◆ lo_descriptor()

◆ max_aw_order()

◆ aw_order()

◆ indexr() [1/2]