MADNESS 0.10.1
Public Member Functions | Private Attributes | Static Private Attributes | List of all members
madness::CorePotentialManager Class Reference

#include <corepotential.h>

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Public Member Functions

 CorePotentialManager ()
 
 CorePotentialManager (std::string filename, double eprec)
 
double core_derivative (unsigned int atn, unsigned int core, int m, int axis, double xi, double rsq, double x, double y, double z) const
 
double core_eval (unsigned int atn, unsigned int core, int m, double rsq, double x, double y, double z) const
 
AtomCore get_atom_core (unsigned int atn) const
 
double get_core_bc (unsigned int atn, unsigned int core) const
 
unsigned int get_core_l (unsigned int atn, unsigned int core) const
 
CorePotential get_potential (unsigned int atn) const
 
std::string guess_file () const
 
bool is_defined (const unsigned int atn) const
 
unsigned int n_core_orb (const unsigned int atn) const
 
unsigned int n_core_orb_base (const unsigned int atn) const
 
double potential (unsigned int atn, double r) const
 
double potential_derivative (unsigned int atn, double xi, double r) const
 
void read_file (std::string filename, std::set< unsigned int > atomset, double eprec)
 
template<typename Archive >
void serialize (Archive &ar)
 
void set_eprec (double value)
 
void set_rcut (double value)
 

Private Attributes

std::map< unsigned int, AtomCoreatom_core
 core potential data mapped atn to potential
 
std::string core_type
 core potential type (eg. mcp)
 
std::string guess_filename
 filename of initial guess density data
 

Static Private Attributes

static const double fc = 2.0
 

Constructor & Destructor Documentation

◆ CorePotentialManager() [1/2]

madness::CorePotentialManager::CorePotentialManager ( )
inline

◆ CorePotentialManager() [2/2]

madness::CorePotentialManager::CorePotentialManager ( std::string  filename,
double  eprec 
)
inline

References eprec, madness::filename, and read_file().

Member Function Documentation

◆ core_derivative()

double madness::CorePotentialManager::core_derivative ( unsigned int  atn,
unsigned int  core,
int  m,
int  axis,
double  xi,
double  rsq,
double  x,
double  y,
double  z 
) const
inline

◆ core_eval()

double madness::CorePotentialManager::core_eval ( unsigned int  atn,
unsigned int  core,
int  m,
double  rsq,
double  x,
double  y,
double  z 
) const
inline

◆ get_atom_core()

AtomCore madness::CorePotentialManager::get_atom_core ( unsigned int  atn) const
inline

◆ get_core_bc()

double madness::CorePotentialManager::get_core_bc ( unsigned int  atn,
unsigned int  core 
) const
inline

◆ get_core_l()

unsigned int madness::CorePotentialManager::get_core_l ( unsigned int  atn,
unsigned int  core 
) const
inline

◆ get_potential()

CorePotential madness::CorePotentialManager::get_potential ( unsigned int  atn) const
inline

References atom_core.

Referenced by main().

◆ guess_file()

std::string madness::CorePotentialManager::guess_file ( ) const
inline

References guess_filename.

Referenced by madness::Molecule::guess_file().

◆ is_defined()

bool madness::CorePotentialManager::is_defined ( const unsigned int  atn) const
inline

◆ n_core_orb()

unsigned int madness::CorePotentialManager::n_core_orb ( const unsigned int  atn) const
inline

◆ n_core_orb_base()

unsigned int madness::CorePotentialManager::n_core_orb_base ( const unsigned int  atn) const
inline

References atom_core.

Referenced by madness::Molecule::n_core_orb().

◆ potential()

double madness::CorePotentialManager::potential ( unsigned int  atn,
double  r 
) const
inline

◆ potential_derivative()

double madness::CorePotentialManager::potential_derivative ( unsigned int  atn,
double  xi,
double  r 
) const
inline

◆ read_file()

void madness::CorePotentialManager::read_file ( std::string  filename,
std::set< unsigned int >  atomset,
double  eprec 
)

◆ serialize()

template<typename Archive >
void madness::CorePotentialManager::serialize ( Archive &  ar)
inline

References atom_core, core_type, and guess_filename.

◆ set_eprec()

void madness::CorePotentialManager::set_eprec ( double  value)

◆ set_rcut()

void madness::CorePotentialManager::set_rcut ( double  value)

References atom_core.

Referenced by madness::Molecule::set_core_rcut().

Member Data Documentation

◆ atom_core

std::map<unsigned int,AtomCore> madness::CorePotentialManager::atom_core
private

◆ core_type

std::string madness::CorePotentialManager::core_type
private

core potential type (eg. mcp)

Referenced by read_file(), and serialize().

◆ fc

const double madness::CorePotentialManager::fc = 2.0
staticprivate

Referenced by get_core_bc().

◆ guess_filename

std::string madness::CorePotentialManager::guess_filename
private

filename of initial guess density data

Referenced by guess_file(), read_file(), and serialize().


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