madness::CorePotentialManager Class Reference

#include <corepotential.h>

Collaboration diagram for madness::CorePotentialManager:

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, AtomCore >	atom_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

References axis, get_atom_core(), m, madness::nonlinear_vector_solver(), madness::AtomCore::orbital, and xi.

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

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

References get_atom_core(), m, madness::nonlinear_vector_solver(), and madness::AtomCore::orbital.

Referenced by madness::Molecule::core_eval(), and CoreOrbitalFunctor::operator()().

get_atom_core()

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

inline

References atom_core.

Referenced by core_derivative(), core_eval(), get_core_bc(), and get_core_l().

get_core_bc()

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

inline

References fc, get_atom_core(), and madness::AtomCore::orbital.

Referenced by madness::Molecule::get_core_bc(), and Calculation::make_reference().

get_core_l()

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

inline

References get_atom_core(), and madness::AtomCore::orbital.

Referenced by madness::Molecule::get_core_l(), and Calculation::make_reference().

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

References atom_core.

Referenced by Calculation::Calculation(), madness::Molecule::is_potential_defined(), madness::Molecule::is_potential_defined_atom(), madness::Molecule::molecular_core_potential(), madness::Molecule::n_core_orb(), madness::Molecule::n_core_orb_all(), madness::Molecule::nuclear_dipole(), madness::Molecule::nuclear_repulsion_derivative(), madness::Molecule::nuclear_repulsion_energy(), madness::Molecule::nuclear_repulsion_second_derivative(), and madness::Molecule::read_core_file().

n_core_orb()

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

inline

References atom_core.

Referenced by Calculation::Calculation(), madness::Molecule::n_core_orb_all(), madness::Molecule::nuclear_dipole(), madness::Molecule::nuclear_repulsion_derivative(), madness::Molecule::nuclear_repulsion_energy(), and madness::Molecule::read_core_file().

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

References atom_core, madness::CorePotential::eval(), and madness::AtomCore::potential.

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

potential_derivative()

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

inline

References atom_core, madness::CorePotential::eval_derivative(), madness::AtomCore::potential, and xi.

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

read_file()

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

References atom_core, core_type, madness::dir, eprec, madness::filename, guess_filename, MADNESS_EXCEPTION, madness::AtomCore::n_orbital(), madness::nonlinear_vector_solver(), madness::print(), madness::read_atom(), and madness::symbol_to_atomic_number().

Referenced by Calculation::Calculation(), CorePotentialManager(), and madness::Molecule::read_core_file().

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

)

References atom_core, q(), and madness::smoothing_parameter().

Referenced by madness::Molecule::set_core_eprec(), and madness::Molecule::update_rcut_with_eprec().

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 potential data mapped atn to potential

Referenced by get_atom_core(), get_potential(), is_defined(), n_core_orb(), n_core_orb_base(), potential(), potential_derivative(), read_file(), serialize(), set_eprec(), and set_rcut().

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().

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

• corepotential.h
• corepotential.cc