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| MiniDFT (double thresh, int kwavelet, int truncate_mode, double boxsize, const Molecule &molecule) |
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vector_real_function_3d | apply_potential (World &world, const real_function_3d &potential, const vector_real_function_3d &psi) |
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void | doit (World &world) |
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real_tensor | kinetic_energy_matrix (World &world, const vector_real_function_3d &v) |
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vector< poperatorT > | make_bsh_operators (World &world, const real_tensor &evals, double shift) |
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real_function_3d | make_coulomb_potential (World &world, const real_function_3d &rho) |
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real_function_3d | make_density (World &world, const vector_real_function_3d &v) |
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real_function_3d | make_lda_potential (World &world, const real_function_3d &rho) |
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vector_real_function_3d | makeao (World &world, const Molecule &molecule) |
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template<typename Q > |
void | orthogonalize (World &world, std::vector< Function< Q, 3 > > &psi) |
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vector_real_function_3d | update (World &world, const vector_real_function_3d &psi, vector_real_function_3d &vpsi, const real_tensor &e, int iter, double &ravg) |
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◆ MiniDFT()
MiniDFT::MiniDFT |
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double |
thresh, |
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int |
kwavelet, |
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int |
truncate_mode, |
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double |
boxsize, |
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const Molecule & |
molecule |
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inline |
◆ apply_potential()
◆ doit()
void MiniDFT::doit |
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World & |
world | ) |
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inline |
References madness::_(), std::abs(), aobasis, apply_potential(), madness::GTHPseudopotential< Q >::apply_potential(), WSTFunctional::apply_xc(), c, madness::copy(), e(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), kinetic_energy_matrix(), kwavelet, make_coulomb_potential(), make_density(), make_lda_potential(), madness::GTHPseudopotential< Q >::make_pseudo_potential(), makeao(), madness::matrix_inner(), molecule, madness::norm2s(), madness::print(), madness::project(), psi(), madness::World::rank(), madness::AtomicBasisSet::read_file(), madness::Function< T, NDIM >::reconstruct(), madness::GTHPseudopotential< Q >::reproject(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_k(), BoysLocalization::set_size(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::sygv(), thresh, madness::Molecule::total_nuclear_charge(), madness::Function< T, NDIM >::trace(), madness::transform(), madness::transpose(), madness::truncate(), update(), v, madness::GTHPseudopotential< Q >::vlocalp, vnuc(), and xc.
Referenced by main().
◆ kinetic_energy_matrix()
◆ make_bsh_operators()
◆ make_coulomb_potential()
◆ make_density()
◆ make_lda_potential()
◆ makeao()
References aobasis, at_nbf, at_to_bf, madness::AtomicBasisSet::atoms_to_bfn(), madness::WorldGopInterface::fence(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::World::gop, molecule, madness::AtomicBasisSet::nbf(), madness::normalize(), madness::print_meminfo(), madness::World::rank(), and madness::truncate().
◆ orthogonalize()
template<typename Q >
void MiniDFT::orthogonalize |
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World & |
world, |
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std::vector< Function< Q, 3 > > & |
psi |
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◆ update()
References madness::apply(), e(), madness::gaxpy(), make_bsh_operators(), madness::norm2(), madness::normalize(), madness::print(), psi(), madness::scale(), shift, and madness::truncate().
◆ aobasis
◆ boys
◆ molecule
◆ xc
The documentation for this class was generated from the following file: