#include <madness/mra/mra.h>#include <madness/constants.h>#include <madness/mra/operator.h>#include <iostream>#include <fstream>#include <exception>
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Functions | |
| real_convolution_3d | A (World &world) |
| real_convolution_3d | A2 (World &world) |
| real_convolution_3d | Ebar (World &world, double eps) |
| double | Ebark (double t, double eps) |
| std::vector< real_convolution_3d_ptr > | gradPbarA (World &world) |
| real_convolution_3d | Pbar (World &world) |
| real_convolution_3d | PbarA (World &world) |
| double | q (double t) |
| real_convolution_3d | Tbar (World &world) |
| double | w (double t, double eps) |
Variables | |
| static const double | opthresh = 1e-16 |
Function Documentation
◆ A()
| real_convolution_3d A | ( | World & | world | ) |
References c, madness::constants::pi, pow(), madness::World::rank(), and madness::vec().
◆ A2()
| real_convolution_3d A2 | ( | World & | world | ) |
References c, madness::constants::pi, pow(), madness::World::rank(), and madness::vec().
◆ Ebar()
| real_convolution_3d Ebar | ( | World & | world, |
| double | eps | ||
| ) |
References Ebark(), opthresh, madness::constants::pi, pow(), q(), madness::BaseTensor::size(), madness::vec(), and w().
Referenced by make_bsh_operator().
◆ Ebark()
◆ gradPbarA()
| std::vector< real_convolution_3d_ptr > gradPbarA | ( | World & | world | ) |
References c, cc, d, madness::dir, madness::FunctionDefaults< NDIM >::get_cell_width(), madness::FunctionDefaults< NDIM >::get_k(), k, mu, madness::Tensor< T >::normf(), pi, madness::constants::pi, pow(), and madness::World::rank().
Referenced by apply_potential().
◆ Pbar()
| real_convolution_3d Pbar | ( | World & | world | ) |
References c, madness::World::rank(), and madness::vec().
◆ PbarA()
| real_convolution_3d PbarA | ( | World & | world | ) |
References c, madness::constants::pi, pow(), madness::World::rank(), and madness::vec().
Referenced by apply_potential().
◆ q()
| double q | ( | double | t | ) |
Referenced by madness::SeparatedConvolutionData< Q, NDIM >::SeparatedConvolutionData(), madness::Molecule::add_atom(), madness::Molecule::add_atom(), MolecularEntity::add_atom(), PointGroup::apply(), madness::Solver< T, NDIM >::apply_hf_exchange(), madness::Solver< T, NDIM >::apply_hf_exchange4(), arithmetic_series(), madness::Tensor< T >::binary_iterator(), madness::GFit< T, NDIM >::bsh_fit(), madness::GFit< T, NDIM >::bsh_spherical_moments(), check(), madness::CC2::compute_local_coupling(), da_ldaop(), DF::diagonalize(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), Ebar(), Ebark(), madness::FunctionImpl< T, NDIM >::eval_cube(), fixphases(), Key::foreach_child(), madness::GFit< T, NDIM >::gaussian_spherical_moments(), geometric_series(), he_ldaop(), QuasiNewton::hessian_update_sr1(), madness::QuasiNewton::hessian_update_sr1(), madness::SCF::initial_guess(), PointGroup::ircell(), ldaop(), madness::Molecule::moment_of_inertia(), madness::mTxmT(), madness::mul(), madness::mul(), FiniteNucleusPotential::operator()(), madness::xc_lda_potential::operator()(), madness::Function< T, NDIM >::operator*=(), madness::Vector< T, N >::operator*=(), madness::Vector< T, N >::operator+=(), madness::Vector< T, N >::operator-=(), madness::Molecule::orient(), MolecularEntity::print(), madness::print_stats(), madness::qm_free_particle_propagator(), madness::qm_free_particle_propagatorPtr(), madness::QCCalculationParametersBase::read_commandline_options(), madness::Molecule::read_core_file(), madness::InitParameters::readnw(), madness::Function< T, NDIM >::scale(), madness::FunctionImpl< T, NDIM >::scale_inplace(), madness::FunctionImpl< T, NDIM >::scale_oop(), madness::CorePotentialManager::set_eprec(), madness::Tensor< T >::ternary_iterator(), Test6(), Test7(), test_gconv(), test_in(), test_out(), test_projector_outer(), testgradG(), madness::Localizer::undo_rotation(), and madness::XCfunctional::vxc().
◆ Tbar()
| real_convolution_3d Tbar | ( | World & | world | ) |
References c, madness::World::rank(), and madness::vec().
Referenced by compute_energy(), and compute_energy_simple().
◆ w()
| double w | ( | double | t, |
| double | eps | ||
| ) |
References c, PI, and madness::constants::pi.
Referenced by madness::adq1(), madness::do_adq(), doit(), Ebar(), Ebark(), errsq(), madness::FunctionImpl< T, NDIM >::filter(), madness::gauss_legendre(), madness::gauss_legendre_numeric(), madness::gauss_legendre_test(), geev_(), geev_(), madness::detail::DeferredCleanup::get_deferred_cleanup(), ggev_(), ggev_(), madness::WorldAmInterface::handler(), main(), makedata(), madness::SRConf< T >::max_sigma(), opt(), opt(), optimize_coeffs(), madness::FunctionImpl< T, NDIM >::partial_inner_contract(), madness::OEP::print_parameters(), madness::detail::RemoteCounter::register_ptr_(), madness::TaskInterface::run(), schrodinger2dirac(), madness::TaskInterface::set_info(), syev_(), syev_(), syev_(), syev_(), sygv_(), sygv_(), sygv_(), sygv_(), test(), madness::time_transform(), madness::FunctionImpl< T, NDIM >::unfilter(), and updatex().
