pseudopotential::psp8 Class Reference

#include <psp8.hpp>

Inheritance diagram for pseudopotential::psp8:

Collaboration diagram for pseudopotential::psp8:

Public Member Functions
	psp8 (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
pseudopotential::exchange	exchange () const
pseudopotential::correlation	correlation () const
int	llocal () const
int	nchannels () 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
bool	has_total_angular_momentum () const
void	nlcc_density (std::vector< double > &density) const
bool	has_density () const
void	density (std::vector< double > &density) 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	extrapolate_first_point (std::vector< double > &function_) const
void	read_local_potential (std::istream &file)

Private Attributes
size_t	file_size_
std::string	description_
int	atomic_number_
double	valence_charge_
int	ixc_
int	llocal_
int	mesh_size_
int	nchannels_
double	mesh_spacing_
std::vector< int >	nprojl_
int	nprojectors_
std::vector< std::vector< std::vector< double > > >	projectors_
std::vector< std::vector< double > >	ekb_
std::vector< double >	local_potential_
bool	nlcc_
std::vector< double >	nlcc_density_
bool	has_density_
std::vector< double >	density_
bool	has_soc_

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

psp8()

pseudopotential::psp8::psp8 ( const std::string &  filename )

inline

Member Function Documentation

format()

pseudopotential::format pseudopotential::psp8::format ( ) const

inlinevirtual

Implements pseudopotential::base.

size()

int pseudopotential::psp8::size ( ) const

inlinevirtual

Implements pseudopotential::base.

description()

std::string pseudopotential::psp8::description ( ) const

inlinevirtual

Implements pseudopotential::base.

symbol()

std::string pseudopotential::psp8::symbol ( ) const

inlinevirtual

Implements pseudopotential::base.

atomic_number()

int pseudopotential::psp8::atomic_number ( ) const

inlinevirtual

Implements pseudopotential::base.

mass()

double pseudopotential::psp8::mass ( ) const

inlinevirtual

Implements pseudopotential::base.

valence_charge()

double pseudopotential::psp8::valence_charge ( ) const

inlinevirtual

Implements pseudopotential::base.

exchange()

pseudopotential::exchange pseudopotential::psp8::exchange ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

correlation()

pseudopotential::correlation pseudopotential::psp8::correlation ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

llocal()

int pseudopotential::psp8::llocal ( ) const

inlinevirtual

Implements pseudopotential::base.

nchannels()

int pseudopotential::psp8::nchannels ( ) const

inlinevirtual

Implements pseudopotential::base.

mesh_spacing()

double pseudopotential::psp8::mesh_spacing ( ) const

inlinevirtual

Implements pseudopotential::base.

mesh_size()

int pseudopotential::psp8::mesh_size ( ) const

inlinevirtual

Implements pseudopotential::base.

local_potential()

void pseudopotential::psp8::local_potential ( std::vector< double > &  potential ) const

inlinevirtual

Implements pseudopotential::base.

nprojectors()

int pseudopotential::psp8::nprojectors ( ) const

inlinevirtual

Implements pseudopotential::base.

nprojectors_per_l()

int pseudopotential::psp8::nprojectors_per_l ( int  l ) const

inlinevirtual

Implements pseudopotential::base.

projector()

void pseudopotential::psp8::projector ( int  l, int  i, std::vector< double > &  proj  ) const

inlinevirtual

Implements pseudopotential::base.

d_ij()

double pseudopotential::psp8::d_ij ( int  l, int  i, int  j  ) const

inlinevirtual

Implements pseudopotential::base.

has_radial_function()

bool pseudopotential::psp8::has_radial_function ( int  l ) const

inlinevirtual

Implements pseudopotential::base.

radial_function()

void pseudopotential::psp8::radial_function ( int  l, std::vector< double > &  function  ) const

inlinevirtual

Implements pseudopotential::base.

radial_potential()

void pseudopotential::psp8::radial_potential ( int  l, std::vector< double > &  function  ) const

inlinevirtual

Implements pseudopotential::base.

has_nlcc()

bool pseudopotential::psp8::has_nlcc ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

has_total_angular_momentum()

bool pseudopotential::psp8::has_total_angular_momentum ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

nlcc_density()

void pseudopotential::psp8::nlcc_density ( std::vector< double > &  density ) const

inlinevirtual

Reimplemented from pseudopotential::base.

has_density()

bool pseudopotential::psp8::has_density ( ) const

inlinevirtual

Reimplemented from pseudopotential::base.

density()

void pseudopotential::psp8::density ( std::vector< double > &  density ) const

inlinevirtual

Reimplemented from pseudopotential::base.

extrapolate_first_point()

void pseudopotential::psp8::extrapolate_first_point ( std::vector< double > &  function_ ) const

inlineprivate

read_local_potential()

void pseudopotential::psp8::read_local_potential ( std::istream &  file )

inlineprivate

Member Data Documentation

file_size_

size_t pseudopotential::psp8::file_size_

private

description_

std::string pseudopotential::psp8::description_

private

atomic_number_

int pseudopotential::psp8::atomic_number_

private

valence_charge_

double pseudopotential::psp8::valence_charge_

private

ixc_

int pseudopotential::psp8::ixc_

private

llocal_

int pseudopotential::psp8::llocal_

private

mesh_size_

int pseudopotential::psp8::mesh_size_

private

nchannels_

int pseudopotential::psp8::nchannels_

private

mesh_spacing_

double pseudopotential::psp8::mesh_spacing_

private

nprojl_

std::vector<int> pseudopotential::psp8::nprojl_

private

nprojectors_

int pseudopotential::psp8::nprojectors_

private

projectors_

std::vector<std::vector<std::vector<double> > > pseudopotential::psp8::projectors_

private

ekb_

std::vector<std::vector<double> > pseudopotential::psp8::ekb_

private

local_potential_

std::vector<double> pseudopotential::psp8::local_potential_

private

nlcc_

bool pseudopotential::psp8::nlcc_

private

nlcc_density_

std::vector<double> pseudopotential::psp8::nlcc_density_

private

has_density_

bool pseudopotential::psp8::has_density_

private

density_

std::vector<double> pseudopotential::psp8::density_

private

has_soc_

bool pseudopotential::psp8::has_soc_

private

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

• /builds/octopus-code/octopus/src/species/psp8.hpp