pseudopotential::anygrid Class Reference

#include <anygrid.hpp>

Inheritance diagram for pseudopotential::anygrid:

Collaboration diagram for pseudopotential::anygrid:

Public Member Functions
	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

Protected Member Functions
void	interpolate (std::vector< double > &function) const

Protected Attributes
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_

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

Constructor & Destructor Documentation

anygrid()

pseudopotential::anygrid::anygrid ( bool  uniform_grid )

inline

Member Function Documentation

mesh_spacing()

double pseudopotential::anygrid::mesh_spacing ( ) const

inlinevirtual

Implements pseudopotential::base.

mesh_size()

int pseudopotential::anygrid::mesh_size ( ) const

inlinevirtual

Implements pseudopotential::base.

grid()

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

inlinevirtual

Reimplemented from pseudopotential::base.

grid_weights()

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

inlinevirtual

Reimplemented from pseudopotential::base.

interpolate()

void pseudopotential::anygrid::interpolate ( std::vector< double > &  function ) const

inlineprotected

Member Data Documentation

uniform_grid_

bool pseudopotential::anygrid::uniform_grid_

protected

grid_

std::vector<double> pseudopotential::anygrid::grid_

protected

grid_weights_

std::vector<double> pseudopotential::anygrid::grid_weights_

protected

mesh_size_

int pseudopotential::anygrid::mesh_size_

protected

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

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