MADNESS: madness::GTHPseudopotential< Q > Class Template Reference

MADNESS version 0.9

#include <gth_pseudopotential.h>

Collaboration diagram for madness::GTHPseudopotential< Q >:

Collaboration graph

Public Member Functions
	GTHPseudopotential (World &world, Molecule molecule)

void	make_pseudo_potential (World &world)

real_function_3d	vlocalpot ()

void	reproject (int k, double thresh)

void	load_pseudo_from_file (World &world, const std::string filename)

std::vector< Function< Q, 3 > >	apply_potential (World &world, const real_function_3d &potential, const std::vector< Function< Q, 3 > > &psi, const tensorT &occ, Q &enl)

std::vector< Function< Q, 3 > >	apply_potential_simple (World &world, const real_function_3d &potential, const std::vector< Function< Q, 3 > > &psi, const tensorT &occ, Q &enl)

Public Attributes
Molecule	molecule

std::array< real_tensor, 118 >	localp

std::array< real_tensor, 118 >	radii

std::array< real_tensor, 118 >	hlij

std::array< real_tensor, 118 >	klij

real_function_3d	vlocalp

std::vector< unsigned int >	atoms_with_projectors

Constructor & Destructor Documentation

template<typename Q>

madness::GTHPseudopotential< Q >::GTHPseudopotential	(	World &	world,
		Molecule	molecule
	)

inline

Member Function Documentation

template<typename Q>

std::vector<Function<Q,3> > madness::GTHPseudopotential< Q >::apply_potential	(	World &	world,
		const real_function_3d &	potential,
		const std::vector< Function< Q, 3 > > &	psi,
		const tensorT &	occ,
		Q &	enl
	)

inline

template<typename Q>

std::vector<Function<Q,3> > madness::GTHPseudopotential< Q >::apply_potential_simple	(	World &	world,
		const real_function_3d &	potential,
		const std::vector< Function< Q, 3 > > &	psi,
		const tensorT &	occ,
		Q &	enl
	)

inline

template<typename Q>

void madness::GTHPseudopotential< Q >::load_pseudo_from_file	(	World &	world,
		const std::string	filename
	)

inline

Referenced by madness::GTHPseudopotential< double >::make_pseudo_potential().

template<typename Q>

void madness::GTHPseudopotential< Q >::make_pseudo_potential ( World & world )

inline

template<typename Q>

void madness::GTHPseudopotential< Q >::reproject	(	int	k,
		double	thresh
	)

inline

template<typename Q>

real_function_3d madness::GTHPseudopotential< Q >::vlocalpot ( )

inline

Member Data Documentation

template<typename Q>

std::vector<unsigned int> madness::GTHPseudopotential< Q >::atoms_with_projectors

template<typename Q>

std::array<real_tensor,118> madness::GTHPseudopotential< Q >::hlij

template<typename Q>

std::array<real_tensor,118> madness::GTHPseudopotential< Q >::klij

template<typename Q>

std::array<real_tensor,118> madness::GTHPseudopotential< Q >::localp

template<typename Q>

Molecule madness::GTHPseudopotential< Q >::molecule

template<typename Q>

std::array<real_tensor,118> madness::GTHPseudopotential< Q >::radii

template<typename Q>

real_function_3d madness::GTHPseudopotential< Q >::vlocalp

Referenced by madness::GTHPseudopotential< double >::vlocalpot().

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

gth_pseudopotential.h