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

MADNESS 0.10.1

#include <gth_pseudopotential.h>

Collaboration diagram for madness::GTHPseudopotential< Q >:

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

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)

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

void	make_pseudo_potential (World &world)

void	reproject (int k, double thresh)

real_function_3d	vlocalpot ()

Public Attributes
std::vector< unsigned int >	atoms_with_projectors

std::array< real_tensor, 118 >	hlij

std::array< real_tensor, 118 >	klij

std::array< real_tensor, 118 >	localp

Molecule	molecule

std::array< real_tensor, 118 >	radii

real_function_3d	vlocalp

Constructor & Destructor Documentation

◆ GTHPseudopotential()

template<typename Q >

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

inline

Member Function Documentation

◆ apply_potential()

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

◆ apply_potential_simple()

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

References std::abs(), madness::Atom::atomic_number, madness::GTHPseudopotential< Q >::atoms_with_projectors, madness::BaseTensor::dim(), e(), madness::Molecule::get_atom(), madness::Atom::get_coords(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::GTHPseudopotential< Q >::hlij, m, madness::GTHPseudopotential< Q >::molecule, madness::mul_sparse(), madness::ProjRLMStore::nlmproj(), potential(), psi(), madness::GTHPseudopotential< Q >::radii, and thresh.

◆ load_pseudo_from_file()

template<typename Q >

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

inline

References madness::Atom::atomic_number, debug, madness::filename, madness::Molecule::get_atom(), madness::GTHPseudopotential< Q >::hlij, madness::GTHPseudopotential< Q >::klij, madness::GTHPseudopotential< Q >::localp, MADNESS_EXCEPTION, madness::GTHPseudopotential< Q >::molecule, madness::name(), madness::Molecule::natom(), madness::GTHPseudopotential< Q >::radii, madness::World::rank(), and madness::symbol_to_atomic_number().

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

◆ make_pseudo_potential()

template<typename Q >

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

inline

References madness::Atom::atomic_number, madness::GTHPseudopotential< Q >::atoms_with_projectors, madness::Function< T, NDIM >::compress(), madness::Function< T, NDIM >::gaxpy(), madness::Molecule::get_atom(), madness::Atom::get_coords(), madness::GTHPseudopotential< Q >::load_pseudo_from_file(), madness::GTHPseudopotential< Q >::localp, madness::GTHPseudopotential< Q >::molecule, madness::Molecule::natom(), madness::Atom::pseudo_atom, madness::GTHPseudopotential< Q >::radii, truncate_mode, and madness::GTHPseudopotential< Q >::vlocalp.

Referenced by MiniDFT::doit().

◆ reproject()

template<typename Q >

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

inline

References k, madness::project(), thresh, and madness::GTHPseudopotential< Q >::vlocalp.

Referenced by MiniDFT::doit().

◆ vlocalpot()

template<typename Q >

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

inline

References madness::GTHPseudopotential< Q >::vlocalp.

Member Data Documentation

◆ atoms_with_projectors

template<typename Q >

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

Referenced by madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), and madness::GTHPseudopotential< Q >::make_pseudo_potential().

◆ hlij

template<typename Q >

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

Referenced by madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), and madness::GTHPseudopotential< Q >::load_pseudo_from_file().

◆ klij

template<typename Q >

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

Referenced by madness::GTHPseudopotential< Q >::load_pseudo_from_file().

◆ localp

template<typename Q >

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

Referenced by madness::GTHPseudopotential< Q >::load_pseudo_from_file(), and madness::GTHPseudopotential< Q >::make_pseudo_potential().

◆ molecule

template<typename Q >

Molecule madness::GTHPseudopotential< Q >::molecule

Referenced by madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), madness::GTHPseudopotential< Q >::load_pseudo_from_file(), and madness::GTHPseudopotential< Q >::make_pseudo_potential().

◆ radii

template<typename Q >

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

Referenced by madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), madness::GTHPseudopotential< Q >::load_pseudo_from_file(), and madness::GTHPseudopotential< Q >::make_pseudo_potential().

◆ vlocalp

template<typename Q >

real_function_3d madness::GTHPseudopotential< Q >::vlocalp

Referenced by MiniDFT::doit(), madness::GTHPseudopotential< Q >::make_pseudo_potential(), madness::GTHPseudopotential< Q >::reproject(), and madness::GTHPseudopotential< Q >::vlocalpot().

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

gth_pseudopotential.h