#include <gth_pseudopotential.h>
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| GTHPseudopotential (World &world, Molecule molecule) |
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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) |
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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) |
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void | load_pseudo_from_file (World &world, const std::string filename) |
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void | make_pseudo_potential (World &world) |
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void | reproject (int k, double thresh) |
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real_function_3d | vlocalpot () |
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◆ GTHPseudopotential()
◆ apply_potential()
References madness::Atom::atomic_number, madness::GTHPseudopotential< Q >::atoms_with_projectors, madness::compress(), madness::BaseTensor::dim(), e(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::Molecule::get_atom(), madness::Atom::get_coords(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::World::gop, madness::GTHPseudopotential< Q >::hlij, m, madness::matrix_inner(), max, madness::GTHPseudopotential< Q >::molecule, madness::mul_sparse(), madness::ProjRLMStore::nlmproj(), potential(), psi(), Q(), madness::GTHPseudopotential< Q >::radii, madness::Tensor< T >::reshape(), madness::BaseTensor::size(), thresh, madness::transform(), and madness::truncate().
Referenced by MiniDFT::doit().
◆ apply_potential_simple()
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()
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()
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()
◆ vlocalpot()
◆ atoms_with_projectors
◆ hlij
◆ klij
◆ localp
◆ molecule
◆ radii
◆ vlocalp
The documentation for this class was generated from the following file: