#include <qso.hpp>

Inheritance diagram for pseudopotential::qso:

Collaboration diagram for pseudopotential::qso:

Public Member Functions
	qso (const std::string &filename)

pseudopotential::format	format () const

int	size () const

std::string	description () const

std::string	symbol () const

int	atomic_number () const

double	mass () const

double	valence_charge () const

int	llocal () const

int	nchannels () const

int	nquad () const

double	rquad () const

double	mesh_spacing () const

int	mesh_size () const

void	local_potential (std::vector< double > &potential) const

int	nprojectors () const

int	nprojectors_per_l (int l) const

void	projector (int l, int i, std::vector< double > &proj) const

double	d_ij (int l, int i, int j) const

bool	has_radial_function (int l) const

void	radial_function (int l, std::vector< double > &function) const

void	radial_potential (int l, std::vector< double > &function) const

bool	has_nlcc () const

void	nlcc_density (std::vector< double > &density) const

void	beta (int index, int &l, std::vector< double > &proj) const

void	dnm_zero (int nbeta, std::vector< std::vector< double > > &dnm) const

bool	has_rinner () const

void	rinner (std::vector< double > &val) const

void	qnm (int index, int &l1, int &l2, int &n, int &m, std::vector< double > &val) const

void	qfcoeff (int index, int ltot, std::vector< double > &val) const

Public Member Functions inherited from pseudopotential::base
virtual	~base ()

virtual pseudopotential::type	type () const

virtual int	lmax () const

virtual pseudopotential::format	format () const =0

virtual int	size () const =0

virtual std::string	description () const =0

virtual std::string	symbol () const =0

virtual int	atomic_number () const =0

virtual double	mass () const =0

virtual double	valence_charge () const =0

virtual int	llocal () const =0

virtual int	nchannels () const =0

virtual double	mesh_spacing () const =0

virtual int	mesh_size () const =0

virtual void	local_potential (std::vector< double > &potential) const =0

virtual int	nprojectors () const =0

virtual int	nprojectors_per_l (int l) const =0

virtual void	projector (int l, int i, std::vector< double > &proj) const =0

virtual double	d_ij (int l, int i, int j) const =0

virtual bool	has_radial_function (int l) const =0

virtual void	radial_function (int l, std::vector< double > &function) const =0

virtual void	radial_potential (int l, std::vector< double > &function) const =0

virtual void	grid (std::vector< double > &val) const

virtual void	grid_weights (std::vector< double > &val) const

virtual int	nquad () const

virtual double	rquad () const

virtual bool	has_nlcc () const

virtual void	nlcc_density (std::vector< double > &density) const

virtual void	beta (int index, int &l, std::vector< double > &proj) const

virtual void	dnm_zero (int nbeta, std::vector< std::vector< double > > &dnm) const

virtual bool	has_rinner () const

virtual void	rinner (std::vector< double > &val) const

virtual void	qnm (int index, int &l1, int &l2, int &n, int &m, std::vector< double > &val) const

virtual void	qfcoeff (int index, int ltot, std::vector< double > &val) const

virtual bool	has_density () const

virtual void	density (std::vector< double > &val) const

virtual int	nwavefunctions () const

virtual void	wavefunction (int index, int &n, int &l, double &occ, std::vector< double > &val) const

virtual pseudopotential::exchange	exchange () const

virtual pseudopotential::correlation	correlation () const

virtual bool	has_total_angular_momentum () const

virtual int	projector_2j (int l, int ic) const

virtual int	wavefunction_2j (int ii) const

Private Member Functions
bool	has_projectors (int l) const

int	nbeta () const

Private Attributes
std::ifstream	file_

std::vector< char >	buffer_

rapidxml::xml_document	doc_

rapidxml::xml_node *	root_node_

rapidxml::xml_node *	pseudo_node_

Additional Inherited Members
Static Protected Member Functions inherited from pseudopotential::base
template<typename Type >
static Type	value (const rapidxml::xml_base<> *node)

Protected Attributes inherited from pseudopotential::base
std::string	filename_

pseudopotential::type	type_

int	lmax_

Constructor & Destructor Documentation

◆ qso()

pseudopotential::qso::qso ( const std::string & filename )

inline

Member Function Documentation

◆ format()

pseudopotential::format pseudopotential::qso::format ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ size()

int pseudopotential::qso::size ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ description()

std::string pseudopotential::qso::description ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ symbol()

std::string pseudopotential::qso::symbol ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ atomic_number()

int pseudopotential::qso::atomic_number ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ mass()

double pseudopotential::qso::mass ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ valence_charge()

double pseudopotential::qso::valence_charge ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ llocal()

int pseudopotential::qso::llocal ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ nchannels()

int pseudopotential::qso::nchannels ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ nquad()

int pseudopotential::qso::nquad ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ rquad()

double pseudopotential::qso::rquad ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ mesh_spacing()

double pseudopotential::qso::mesh_spacing ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ mesh_size()

int pseudopotential::qso::mesh_size ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ local_potential()

void pseudopotential::qso::local_potential ( std::vector< double > & potential ) const

inlinevirtual

Implements pseudopotential::base.

◆ nprojectors()

int pseudopotential::qso::nprojectors ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ nprojectors_per_l()

int pseudopotential::qso::nprojectors_per_l ( int l ) const

inlinevirtual

Implements pseudopotential::base.

◆ projector()

void pseudopotential::qso::projector	(	int	l,
		int	i,
		std::vector< double > &	proj
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ d_ij()

double pseudopotential::qso::d_ij	(	int	l,
		int	i,
		int	j
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ has_radial_function()

bool pseudopotential::qso::has_radial_function ( int l ) const

inlinevirtual

Implements pseudopotential::base.

◆ radial_function()

void pseudopotential::qso::radial_function	(	int	l,
		std::vector< double > &	function
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ radial_potential()

void pseudopotential::qso::radial_potential	(	int	l,
		std::vector< double > &	function
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ has_nlcc()

bool pseudopotential::qso::has_nlcc ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ nlcc_density()

void pseudopotential::qso::nlcc_density ( std::vector< double > & density ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ beta()

void pseudopotential::qso::beta	(	int	index,
		int &	l,
		std::vector< double > &	proj
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ dnm_zero()

void pseudopotential::qso::dnm_zero	(	int	nbeta,
		std::vector< std::vector< double > > &	dnm
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ has_rinner()

bool pseudopotential::qso::has_rinner ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ rinner()

void pseudopotential::qso::rinner ( std::vector< double > & val ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ qnm()

void pseudopotential::qso::qnm	(	int	index,
		int &	l1,
		int &	l2,
		int &	n,
		int &	m,
		std::vector< double > &	val
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ qfcoeff()

void pseudopotential::qso::qfcoeff	(	int	index,
		int	ltot,
		std::vector< double > &	val
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ has_projectors()

bool pseudopotential::qso::has_projectors ( int l ) const

inlineprivate

◆ nbeta()

int pseudopotential::qso::nbeta ( ) const

inlineprivate

Member Data Documentation

◆ file_

std::ifstream pseudopotential::qso::file_

private

◆ buffer_

std::vector<char> pseudopotential::qso::buffer_

private

◆ doc_

rapidxml::xml_document pseudopotential::qso::doc_

private

◆ root_node_

rapidxml::xml_node* pseudopotential::qso::root_node_

private

◆ pseudo_node_

rapidxml::xml_node* pseudopotential::qso::pseudo_node_

private

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

/builds/octopus-code/octopus/src/species/qso.hpp

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ qso()

Member Function Documentation

◆ format()

◆ size()

◆ description()

◆ symbol()

◆ atomic_number()

◆ mass()

◆ valence_charge()

◆ llocal()

◆ nchannels()

◆ nquad()

◆ rquad()

◆ mesh_spacing()

◆ mesh_size()

◆ local_potential()

◆ nprojectors()

◆ nprojectors_per_l()

◆ projector()

◆ d_ij()

◆ has_radial_function()

◆ radial_function()

◆ radial_potential()

◆ has_nlcc()

◆ nlcc_density()

◆ beta()

◆ dnm_zero()

◆ has_rinner()

◆ rinner()

◆ qnm()

◆ qfcoeff()

◆ has_projectors()

◆ nbeta()

Member Data Documentation

◆ file_

◆ buffer_

◆ doc_

◆ root_node_

◆ pseudo_node_