Octopus 16.0
real-space, real-time, TDDFT code
Public Member Functions | Static Protected Member Functions | Protected Attributes | List of all members
pseudopotential::base Class Referenceabstract

#include <base.hpp>

Inheritance diagram for pseudopotential::base:
Inheritance graph
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Public Member Functions

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
 

Static Protected Member Functions

template<typename Type >
static Type value (const rapidxml::xml_base<> *node)
 

Protected Attributes

std::string filename_
 
pseudopotential::type type_
 
int lmax_
 

Constructor & Destructor Documentation

◆ ~base()

virtual pseudopotential::base::~base ( )
inlinevirtual

Member Function Documentation

◆ type()

virtual pseudopotential::type pseudopotential::base::type ( ) const
inlinevirtual

◆ lmax()

virtual int pseudopotential::base::lmax ( ) const
inlinevirtual

◆ format()

virtual pseudopotential::format pseudopotential::base::format ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ size()

virtual int pseudopotential::base::size ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ description()

virtual std::string pseudopotential::base::description ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ symbol()

virtual std::string pseudopotential::base::symbol ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ atomic_number()

virtual int pseudopotential::base::atomic_number ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ mass()

virtual double pseudopotential::base::mass ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ valence_charge()

virtual double pseudopotential::base::valence_charge ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ llocal()

virtual int pseudopotential::base::llocal ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, and pseudopotential::upf.

◆ nchannels()

virtual int pseudopotential::base::nchannels ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, and pseudopotential::upf.

◆ mesh_spacing()

virtual double pseudopotential::base::mesh_spacing ( ) const
pure virtual

Implemented in pseudopotential::anygrid, pseudopotential::psp8, and pseudopotential::qso.

◆ mesh_size()

virtual int pseudopotential::base::mesh_size ( ) const
pure virtual

Implemented in pseudopotential::anygrid, pseudopotential::psp8, and pseudopotential::qso.

◆ local_potential()

virtual void pseudopotential::base::local_potential ( std::vector< double > &  potential) const
pure virtual

Implemented in pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, pseudopotential::upf2, and pseudopotential::psml.

◆ nprojectors()

virtual int pseudopotential::base::nprojectors ( ) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ nprojectors_per_l()

virtual int pseudopotential::base::nprojectors_per_l ( int  l) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ projector()

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

Implemented in pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, pseudopotential::upf2, and pseudopotential::psml.

◆ d_ij()

virtual double pseudopotential::base::d_ij ( int  l,
int  i,
int  j 
) const
pure virtual

Implemented in pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf, and pseudopotential::psml.

◆ has_radial_function()

virtual bool pseudopotential::base::has_radial_function ( int  l) const
pure virtual

Implemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ radial_function()

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

Implemented in pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, pseudopotential::upf2, and pseudopotential::psml.

◆ radial_potential()

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

Implemented in pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, pseudopotential::upf2, and pseudopotential::psml.

◆ grid()

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

Reimplemented in pseudopotential::anygrid.

◆ grid_weights()

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

Reimplemented in pseudopotential::anygrid.

◆ nquad()

virtual int pseudopotential::base::nquad ( ) const
inlinevirtual

Reimplemented in pseudopotential::qso.

◆ rquad()

virtual double pseudopotential::base::rquad ( ) const
inlinevirtual

Reimplemented in pseudopotential::qso.

◆ has_nlcc()

virtual bool pseudopotential::base::has_nlcc ( ) const
inlinevirtual

Reimplemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, and pseudopotential::upf2.

◆ nlcc_density()

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

Reimplemented in pseudopotential::psp8, pseudopotential::qso, pseudopotential::upf1, pseudopotential::upf2, and pseudopotential::psml.

◆ beta()

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

Reimplemented in pseudopotential::qso, and pseudopotential::upf2.

◆ dnm_zero()

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

Reimplemented in pseudopotential::qso, and pseudopotential::upf2.

◆ has_rinner()

virtual bool pseudopotential::base::has_rinner ( ) const
inlinevirtual

Reimplemented in pseudopotential::qso.

◆ rinner()

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

Reimplemented in pseudopotential::qso.

◆ qnm()

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

Reimplemented in pseudopotential::qso.

◆ qfcoeff()

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

Reimplemented in pseudopotential::qso.

◆ has_density()

virtual bool pseudopotential::base::has_density ( ) const
inlinevirtual

Reimplemented in pseudopotential::psp8, pseudopotential::upf1, and pseudopotential::upf2.

◆ density()

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

Reimplemented in pseudopotential::psp8, pseudopotential::psml, pseudopotential::upf1, and pseudopotential::upf2.

◆ nwavefunctions()

virtual int pseudopotential::base::nwavefunctions ( ) const
inlinevirtual

Reimplemented in pseudopotential::upf1, and pseudopotential::upf2.

◆ wavefunction()

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

Reimplemented in pseudopotential::upf1, and pseudopotential::upf2.

◆ exchange()

virtual pseudopotential::exchange pseudopotential::base::exchange ( ) const
inlinevirtual

Reimplemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::upf1, and pseudopotential::upf2.

◆ correlation()

virtual pseudopotential::correlation pseudopotential::base::correlation ( ) const
inlinevirtual

Reimplemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::upf1, and pseudopotential::upf2.

◆ has_total_angular_momentum()

virtual bool pseudopotential::base::has_total_angular_momentum ( ) const
inlinevirtual

Reimplemented in pseudopotential::psml, pseudopotential::psp8, pseudopotential::upf1, and pseudopotential::upf2.

◆ projector_2j()

virtual int pseudopotential::base::projector_2j ( int  l,
int  ic 
) const
inlinevirtual

Reimplemented in pseudopotential::psml, pseudopotential::upf1, and pseudopotential::upf2.

◆ wavefunction_2j()

virtual int pseudopotential::base::wavefunction_2j ( int  ii) const
inlinevirtual

Reimplemented in pseudopotential::upf1, and pseudopotential::upf2.

◆ value()

template<typename Type >
static Type pseudopotential::base::value ( const rapidxml::xml_base<> *  node)
inlinestaticprotected

Member Data Documentation

◆ filename_

std::string pseudopotential::base::filename_
protected

◆ type_

pseudopotential::type pseudopotential::base::type_
protected

◆ lmax_

int pseudopotential::base::lmax_
protected
The documentation for this class was generated from the following file: