#include <corepotential.h>

Public Member Functions
	CorePotentialManager ()

	CorePotentialManager (std::string filename, double eprec)

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

std::string	guess_file () const

AtomCore	get_atom_core (unsigned int atn) const

CorePotential	get_potential (unsigned int atn) const

unsigned int	get_core_l (unsigned int atn, unsigned int core) const

double	get_core_bc (unsigned int atn, unsigned int core) const

double	core_eval (unsigned int atn, unsigned int core, int m, double rsq, double x, double y, double z) const

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	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)

void	set_eprec (double value)

void	set_rcut (double value)

template<typename Archive >
void	serialize (Archive &ar)

Constructor & Destructor Documentation

madness::CorePotentialManager::CorePotentialManager ( )

inline

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

inline

References read_file().

Member Function Documentation

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

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

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

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

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

inline

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

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

inline

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

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

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().

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

inline

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

inline

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

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

inline

Referenced by 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_energy_pseudo(), and madness::Molecule::read_core_file().

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

inline

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

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

inline

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

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

inline

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

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

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

inline

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

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

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

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

template<typename Archive >

void madness::CorePotentialManager::serialize ( Archive & ar )

inline

void CorePotentialManager::set_eprec ( double value )

References madness::smoothing_parameter().

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

void CorePotentialManager::set_rcut ( double value )

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

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

Public Member Functions

Constructor & Destructor Documentation

Member Function Documentation