#include <upf1.hpp>

Inheritance diagram for pseudopotential::upf1:

[legend]

Collaboration diagram for pseudopotential::upf1:

[legend]

Public Member Functions
	upf1 (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

pseudopotential::exchange	exchange () const

pseudopotential::correlation	correlation () 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

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

bool	has_density () const

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

int	nwavefunctions () const

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

bool	has_total_angular_momentum () const

int	projector_2j (int l, int ic) const

int	wavefunction_2j (int ii) const

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

double	d_ij (int l, int i, int j) 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 Attributes
std::ifstream	file_

std::vector< char >	buffer_

rapidxml::xml_document	doc_

std::string	symbol_

std::string	xc_functional_

double	zval_

int	nwavefunctions_

int	nprojectors_

std::vector< int >	proj_l_

std::vector< int >	proj_c_

Additional Inherited Members
Protected Member Functions inherited from pseudopotential::upf
int	llocal () const

int	nchannels () const

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

void	extrapolate_first_point (std::vector< double > &function_) const

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::upf
std::vector< double >	dij_

int	llocal_

int	start_point_

int	nchannels_

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

◆ upf1()

pseudopotential::upf1::upf1	(	const std::string &	filename,
		bool	uniform_grid = `false`
	)

inline

Member Function Documentation

◆ format()

pseudopotential::format pseudopotential::upf1::format ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ size()

int pseudopotential::upf1::size ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ description()

std::string pseudopotential::upf1::description ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ symbol()

std::string pseudopotential::upf1::symbol ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ atomic_number()

int pseudopotential::upf1::atomic_number ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ mass()

double pseudopotential::upf1::mass ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ valence_charge()

double pseudopotential::upf1::valence_charge ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ exchange()

pseudopotential::exchange pseudopotential::upf1::exchange ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ correlation()

pseudopotential::correlation pseudopotential::upf1::correlation ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ local_potential()

void pseudopotential::upf1::local_potential ( std::vector< double > & potential ) const

inlinevirtual

Implements pseudopotential::base.

◆ nprojectors()

int pseudopotential::upf1::nprojectors ( ) const

inlinevirtual

Implements pseudopotential::base.

◆ nprojectors_per_l()

int pseudopotential::upf1::nprojectors_per_l ( int l ) const

inlinevirtual

Implements pseudopotential::base.

◆ projector()

void pseudopotential::upf1::projector	(	int	l,
		int	i,
		std::vector< double > &	proj
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ has_radial_function()

bool pseudopotential::upf1::has_radial_function ( int l ) const

inlinevirtual

Implements pseudopotential::base.

◆ radial_function()

void pseudopotential::upf1::radial_function	(	int	l,
		std::vector< double > &	function
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ radial_potential()

void pseudopotential::upf1::radial_potential	(	int	l,
		std::vector< double > &	function
	)		const

inlinevirtual

Implements pseudopotential::base.

◆ has_nlcc()

bool pseudopotential::upf1::has_nlcc ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ nlcc_density()

void pseudopotential::upf1::nlcc_density ( std::vector< double > & density ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ has_density()

bool pseudopotential::upf1::has_density ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ density()

void pseudopotential::upf1::density ( std::vector< double > & val ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ nwavefunctions()

int pseudopotential::upf1::nwavefunctions ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ wavefunction()

void pseudopotential::upf1::wavefunction	(	int	index,
		int &	n,
		int &	l,
		double &	occ,
		std::vector< double > &	proj
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ has_total_angular_momentum()

bool pseudopotential::upf1::has_total_angular_momentum ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ projector_2j()

int pseudopotential::upf1::projector_2j	(	int	l,
		int	ic
	)		const

inlinevirtual

Reimplemented from pseudopotential::base.

◆ wavefunction_2j()

int pseudopotential::upf1::wavefunction_2j ( int ii ) const

inlinevirtual

Reimplemented from pseudopotential::base.

Member Data Documentation

◆ file_

std::ifstream pseudopotential::upf1::file_

private

◆ buffer_

std::vector<char> pseudopotential::upf1::buffer_

private

◆ doc_

rapidxml::xml_document pseudopotential::upf1::doc_

private

◆ symbol_

std::string pseudopotential::upf1::symbol_

private

◆ xc_functional_

std::string pseudopotential::upf1::xc_functional_

private

◆ zval_

double pseudopotential::upf1::zval_

private

◆ nwavefunctions_

int pseudopotential::upf1::nwavefunctions_

private

◆ nprojectors_

int pseudopotential::upf1::nprojectors_

private

◆ proj_l_

std::vector<int> pseudopotential::upf1::proj_l_

private

◆ proj_c_

std::vector<int> pseudopotential::upf1::proj_c_

private

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

/builds/octopus-code/octopus/src/species/upf1.hpp

Public Member Functions

Private Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ upf1()

Member Function Documentation

◆ format()

◆ size()

◆ description()

◆ symbol()

◆ atomic_number()

◆ mass()

◆ valence_charge()

◆ exchange()

◆ correlation()

◆ local_potential()

◆ nprojectors()

◆ nprojectors_per_l()

◆ projector()

◆ has_radial_function()

◆ radial_function()

◆ radial_potential()

◆ has_nlcc()

◆ nlcc_density()

◆ has_density()

◆ density()

◆ nwavefunctions()

◆ wavefunction()

◆ has_total_angular_momentum()

◆ projector_2j()

◆ wavefunction_2j()

Member Data Documentation

◆ file_

◆ buffer_

◆ doc_

◆ symbol_

◆ xc_functional_

◆ zval_

◆ nwavefunctions_

◆ nprojectors_

◆ proj_l_

◆ proj_c_