madness::GTHPseudopotential< Q > Class Template Reference

#include <gth_pseudopotential.h>

Collaboration diagram for madness::GTHPseudopotential< Q >:

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

References molecule.

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

References madness::Atom::atomic_number, atoms_with_projectors, madness::compress(), madness::BaseTensor::dim(), e(), madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::thresh, madness::gaxpy(), madness::Atom::get_coords(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, hlij, m, madness::matrix_inner(), molecule, madness::mul_sparse(), madness::ProjRLMStore::nlmproj(), potential(), psi(), Q(), radii, madness::Tensor< T >::reshape(), madness::BaseTensor::size(), madness::transform(), and madness::truncate().

Referenced by MiniDFT::doit().

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

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, madness::filename, madness::FunctionDefaults< NDIM >::debug, hlij, klij, localp, MADNESS_EXCEPTION, molecule, madness::name(), radii, madness::World::rank(), and madness::symbol_to_atomic_number().

Referenced by make_pseudo_potential().

make_pseudo_potential()

template<typename Q>

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

inline

References madness::Atom::atomic_number, atoms_with_projectors, madness::Function< T, NDIM >::compress(), madness::FunctionDefaults< NDIM >::truncate_mode, madness::FunctionFactory< T, NDIM >::functor(), madness::Atom::get_coords(), load_pseudo_from_file(), localp, molecule, madness::Atom::pseudo_atom, radii, madness::FunctionFactory< T, NDIM >::truncate_on_project(), and vlocalp.

Referenced by MiniDFT::doit().

reproject()

template<typename Q>

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

inline

References madness::FunctionDefaults< NDIM >::k, madness::FunctionDefaults< NDIM >::thresh, madness::project(), and vlocalp.

Referenced by MiniDFT::doit().

vlocalpot()

template<typename Q>

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

inline

References vlocalp.

Member Data Documentation

atoms_with_projectors

template<typename Q>

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

Referenced by apply_potential(), apply_potential_simple(), and make_pseudo_potential().

hlij

template<typename Q>

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

Referenced by apply_potential(), apply_potential_simple(), and load_pseudo_from_file().

klij

template<typename Q>

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

Referenced by load_pseudo_from_file().

localp

template<typename Q>

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

Referenced by load_pseudo_from_file(), and make_pseudo_potential().

molecule

template<typename Q>

Molecule madness::GTHPseudopotential< Q >::molecule

Referenced by GTHPseudopotential(), apply_potential(), apply_potential_simple(), load_pseudo_from_file(), and make_pseudo_potential().

radii

template<typename Q>

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

Referenced by apply_potential(), apply_potential_simple(), load_pseudo_from_file(), and make_pseudo_potential().

vlocalp

template<typename Q>

real_function_3d madness::GTHPseudopotential< Q >::vlocalp

Referenced by MiniDFT::doit(), make_pseudo_potential(), reproject(), and vlocalpot().

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

• gth_pseudopotential.h