#include <psml.hpp>

Inheritance diagram for pseudopotential::psml:

Collaboration diagram for pseudopotential::psml:

Public Member Functions
	psml (const std::string &filename, bool uniform_grid=false)

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

pseudopotential::exchange	exchange () const

pseudopotential::correlation	correlation () const

int	nchannels () const

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

int	nprojectors () const

int	nprojectors_per_l (int l) const

void	projector (int l, int ic, std::vector< double > &val) const

double	d_ij (int l, int ic, int jc) const

bool	has_radial_function (int l) const

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

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

bool	has_nlcc () const

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

bool	has_density ()

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

bool	has_total_angular_momentum () const

int	projector_2j (int l, int ic) const

Public Member Functions inherited from pseudopotential::anygrid
	anygrid (bool uniform_grid)

double	mesh_spacing () const

int	mesh_size () const

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

virtual void	grid_weights (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
void	read_function (rapidxml::xml_node<> *base_node, std::vector< double > &val, bool potential_padding=false) const

Static Private Member Functions
static int	letter_to_l (const std::string &letter)

Private Attributes
std::ifstream	file_

std::vector< char >	buffer_

rapidxml::xml_document	doc_

rapidxml::xml_node *	root_node_

rapidxml::xml_node *	spec_node_

Additional Inherited Members
Protected Member Functions inherited from pseudopotential::anygrid
void	interpolate (std::vector< double > &function) const

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

Protected Attributes inherited from pseudopotential::anygrid
bool	uniform_grid_

std::vector< double >	grid_

std::vector< double >	grid_weights_

int	mesh_size_

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

pseudopotential::type	type_

int	lmax_

Constructor & Destructor Documentation

◆ psml()

pseudopotential::psml::psml	(	const std::string &	filename,
		bool	uniform_grid = `false`
	)

inline

Member Function Documentation

◆ format()

pseudopotential::format pseudopotential::psml::format ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ size()

int pseudopotential::psml::size ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ description()

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

inlinevirtual

Implements pseudopotential::base.

◆ symbol()

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

inlinevirtual

Implements pseudopotential::base.

◆ atomic_number()

int pseudopotential::psml::atomic_number ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ mass()

double pseudopotential::psml::mass ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ valence_charge()

double pseudopotential::psml::valence_charge ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ llocal()

int pseudopotential::psml::llocal ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ exchange()

pseudopotential::exchange pseudopotential::psml::exchange ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ correlation()

pseudopotential::correlation pseudopotential::psml::correlation ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ nchannels()

int pseudopotential::psml::nchannels ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ local_potential()

void pseudopotential::psml::local_potential ( std::vector< double > & val ) const

inlinevirtual

Implements pseudopotential::base.

◆ nprojectors()

int pseudopotential::psml::nprojectors ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ nprojectors_per_l()

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

inlinevirtual

Implements pseudopotential::base.

◆ projector()

void pseudopotential::psml::projector	(	int	l,
		int	ic,
		std::vector< double > &	val
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ d_ij()

double pseudopotential::psml::d_ij	(	int	l,
		int	ic,
		int	jc
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ has_radial_function()

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

inlinevirtual

Implements pseudopotential::base.

◆ radial_function()

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

inlinevirtual

Implements pseudopotential::base.

◆ radial_potential()

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

inlinevirtual

Implements pseudopotential::base.

◆ has_nlcc()

bool pseudopotential::psml::has_nlcc ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ nlcc_density()

void pseudopotential::psml::nlcc_density ( std::vector< double > & val ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ has_density()

bool pseudopotential::psml::has_density ( )

inline

◆ density()

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

inlinevirtual

Reimplemented from pseudopotential::base.

◆ has_total_angular_momentum()

bool pseudopotential::psml::has_total_angular_momentum ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ projector_2j()

int pseudopotential::psml::projector_2j	(	int	l,
		int	ic
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ read_function()

void pseudopotential::psml::read_function	(	rapidxml::xml_node<> *	base_node,
		std::vector< double > &	val,
		bool	potential_padding = `false`
	)		const

inlineprivate

◆ letter_to_l()

static int pseudopotential::psml::letter_to_l ( const std::string & letter )

inlinestaticprivate

Member Data Documentation

◆ file_

std::ifstream pseudopotential::psml::file_

private

◆ buffer_

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

private

◆ doc_

rapidxml::xml_document pseudopotential::psml::doc_

private

◆ root_node_

rapidxml::xml_node* pseudopotential::psml::root_node_

private

◆ spec_node_

rapidxml::xml_node* pseudopotential::psml::spec_node_

private

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

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

Public Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ psml()

Member Function Documentation

◆ format()

◆ size()

◆ description()

◆ symbol()

◆ atomic_number()

◆ mass()

◆ valence_charge()

◆ llocal()

◆ exchange()

◆ correlation()

◆ nchannels()

◆ local_potential()

◆ nprojectors()

◆ nprojectors_per_l()

◆ projector()

◆ d_ij()

◆ has_radial_function()

◆ radial_function()

◆ radial_potential()

◆ has_nlcc()

◆ nlcc_density()

◆ has_density()

◆ density()

◆ has_total_angular_momentum()

◆ projector_2j()

◆ read_function()

◆ letter_to_l()

Member Data Documentation

◆ file_

◆ buffer_

◆ doc_

◆ root_node_

◆ spec_node_