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

#include <upf.hpp>

Inheritance diagram for pseudopotential::upf:
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Public Member Functions

 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
 

Protected Member Functions

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
 

Protected Attributes

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_
 

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

◆ upf()

pseudopotential::upf::upf ( bool  uniform_grid)
inline

Member Function Documentation

◆ d_ij() [1/2]

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

Implements pseudopotential::base.

◆ llocal()

int pseudopotential::upf::llocal ( ) const
inlineprotectedvirtual

Implements pseudopotential::base.

◆ nchannels()

int pseudopotential::upf::nchannels ( ) const
inlineprotectedvirtual

Implements pseudopotential::base.

◆ d_ij() [2/2]

double & pseudopotential::upf::d_ij ( int  l,
int  i,
int  j 
)
inlineprotected

◆ extrapolate_first_point()

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

Member Data Documentation

◆ dij_

std::vector<double> pseudopotential::upf::dij_
protected

◆ llocal_

int pseudopotential::upf::llocal_
protected

◆ start_point_

int pseudopotential::upf::start_point_
protected

◆ nchannels_

int pseudopotential::upf::nchannels_
protected
The documentation for this class was generated from the following file: