Solves 1D nonlinear Schrödinger equation. More...
Functions | |
| static double | guess (const coord_1d &r) |
| void | iterate (World &world, real_function_1d &psi) |
| int | main (int argc, char **argv) |
| real_function_1d | make_potential (World &world, const real_function_1d &rho) |
| double | munge (double x, double xmin, double xmax) |
| template<typename T> | |
| static void | Vdynamic (const Key< 1 > &key, Tensor< T > &t) |
| static double | Vstatic (const coord_1d &r) |
Variables | |
| static const double | a = 0.125 |
| static const double | b = 1.0 |
| static const double | c = 1.0 |
| static const double | d = 1.0 |
| static double | eta = eta_end*1024 |
| static const double | eta_end = 1e-5 |
| static const long | k = 10 |
| static const double | L = 10.0 |
| static const double | ntol = thresh*10.0 |
| static const double | thresh = 1e-8 |
| static const double | vasymp = c/std::pow(eta_end,1.0/3.0) |
| static const double | vshift = -3.0 |
Detailed Description
Solves 1D nonlinear Schrödinger equation.
Function Documentation
◆ guess()
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static |
◆ iterate()
| void iterate | ( | World & | world, |
| real_function_1d & | psi ) |
References madness::BSHOperator(), e(), energy, madness::inner(), make_potential(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), v, and madness::Function< T, NDIM >::verify_tree().
Referenced by main().
◆ main()
| int main | ( | int | argc, |
| char ** | argv ) |
References SafeMPI::COMM_WORLD, eta, eta_end, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), iterate(), k, L, lo, make_potential(), madness::plot_line(), madness::print(), psi(), madness::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::startup(), thresh, v, and vasymp.
◆ make_potential()
| real_function_1d make_potential | ( | World & | world, |
| const real_function_1d & | rho ) |
◆ munge()
| double munge | ( | double | x, |
| double | xmin, | ||
| double | xmax ) |
Referenced by Vdynamic().
◆ Vdynamic()
References c, d, eta, munge(), ntol, pow(), and UNARY_OPTIMIZED_ITERATOR.
Referenced by make_potential().
◆ Vstatic()
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static |
Referenced by make_potential().
Variable Documentation
◆ a
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static |
Referenced by Atom::Atom(), madness::Atom::Atom(), madness::commandlineparser::commandlineparser(), F::F(), GConvGRP::GConvGRP(), madness::LinAlgException::LinAlgException(), madness::LinearSlater::LinearSlater(), madness::MadnessException::MadnessException(), ncf::ncf(), madness::Displacements< NDIM >::PeriodicLists::PeriodicLists(), madness::Polynomial< N >::Polynomial(), madness::Slater::Slater(), madness::TensorException::TensorException(), std::abs(), madness::add(), madness::add(), madness::add(), madness::aligned_add(), madness::aligned_add(), madness::aligned_add(), madness::aligned_axpy(), madness::aligned_axpy(), madness::aligned_axpy(), madness::aligned_axpy(), madness::aligned_sub(), madness::aligned_sub(), madness::aligned_sub(), madness::aligned_zero(), madness::array_of_bools< NDIM >::and_back(), madness::apply(), madness::CCPairFunction< T, NDIM >::apply(), madness::ExchangeCommutator::apply_KffK_lowrank_three_range(), madness::CCPotentials::apply_Kfxy(), madness::CCPotentials::apply_transformed_Ue(), madness::CCPotentials::apply_Ue(), madness::CCPotentials::apply_Vreg(), madness::SCFProtocol::approx(), arithmetic_series(), madness::assign_cost_aware(), madness::population::atomic_populations(), b(), madness::Polynomial< N >::b_param(), madness::Group::Impl::begin(), beta_func(), bind_function_type(), C(), Calculation::calc_deriv(), cfrac(), cgeev_(), cgels_(), cgelss_(), cgeqp3_(), cgeqrf_(), cgesvd_(), cgetrf_(), cgetri_(), cggev_(), cheev_(), chegv_(), madness::CCConvolutionOperator< T, NDIM >::combine, madness::CCConvolutionOperator< T, NDIM >::combine, madness::SeparatedConvolution< double, 3 >::combine_generic(), madness::SeparatedConvolution< double, 3 >::combine_generic_coeffs(), madness::LoadBalanceDeux< NDIM >::compare(), madness::compare_geometry(), madness::Leaf_op_other< T, NDIM >::compare_to_parent(), madness::composite_inner_apply(), madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_cispd_fluctuation_matrix(), compute_energy(), madness::max_of_x_1_smooth::compute_factor(), madness::MP2::compute_gQf(), madness::CC2::compute_local_coupling(), madness::Zcis::compute_potentials(), madness::PNO::compute_projected_mp2_energies(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::max_of_x_1_smooth::compute_tightness(), madness::F12Potentials::compute_xyab_integrals(), madness::SVDTensor< T >::concatenate(), madness::concatenate_columns(), madness::concatenate_rows(), madness::DistributedMatrix< T >::concatenate_rows, madness::DistributedMatrix< double >::concatenate_rows, madness::MyPmap< D >::costmapcmp(), cpotrf_(), cpstrf_(), madness::create_nuclear_correlation_factor(), ctrsm_(), ctrtri_(), cungqr_(), madness::cycle_count(), delsqfred(), dgeev_(), dgels_(), dgelss_(), dgeqp3_(), dgeqrf_(), dgesvd_(), dgetrf_(), dgetri_(), dggev_(), distance(), madness::distance(), madness::distance(), madness::distance(), madness::distance(), madness::distributed_localize_PM(), madness::Key< D >::distsq_bc(), madness::Key< D >::distsq_images(), do_test_random(), dorgqr_(), madness::dot(), dot_product(), madness::dot_sparse(), dpotrf_(), dpstrf_(), drot(), drot(), madness::drot(), drot3(), madness::dsmoothed_potential(), dsyev_(), dsygv_(), dtrsm_(), dtrtri_(), madness::Group::Impl::end(), erfaroverr(), madness::FunctionImpl< T, NDIM >::eval_cube(), exact_spheropole(), madness::exchange_same_operands(), madness::exchange_sym_round_robin_assign(), madness::exchange_sym_tri(), madness::WorldProfileEntry::exclusivebytcmp(), madness::WorldProfileEntry::exclusivecmp(), f_spheropole(), madness::fast_transpose(), fred(), gaussian(), gaussian1(), gaussian2(), gaussian3(), gaussian_energy(), madness::AbstractVectorSpace< T, real_type, scalar_type >::gaxpy(), madness::FunctionSpace< T, NDIM >::gaxpy(), madness::gaxpy(), madness::gaxpy(), madness::gaxpy(), madness::ScalarResult< double >::gaxpy(), madness::ScalarResultImpl< T >::gaxpy(), madness::VectorOfFunctionsSpace< T, VDIM, FDIM >::gaxpy(), madness::VectorSpace< T, NDIM >::gaxpy(), gaxpy1(), madness::gaxpy_oop(), madness::gaxpy_oop(), geev_(), geev_(), geev_(), geev_(), madness::gelss(), madness::gelss(), madness::gelss(), gelss_(), gelss_(), gelss_(), gelss_(), madness::cblas::gemm(), madness::cblas::gemm(), madness::cblas::gemm(), madness::cblas::gemm(), geometric_series(), geqp3_(), geqp3_(), geqp3_(), geqp3_(), geqrf_(), geqrf_(), geqrf_(), geqrf_(), madness::gesv(), madness::gesv(), madness::gesv(), gesvd_(), gesvd_(), gesvd_(), gesvd_(), madness::gesvp(), get_coeffs_pw(), getrf_(), getrf_(), getrf_(), getrf_(), getri_(), getri_(), getri_(), getri_(), ggev_(), ggev_(), ggev_(), ggev_(), guess(), madness::hash_value(), hashbig(), hashlittle(), hashlittle2(), hashword(), madness::MemoryMeasurer::host_to_nrank_and_rss_map(), madness::detail::htons_x(), TTT::hugh(), madness::WorldProfileEntry::inclusivebytcmp(), madness::WorldProfileEntry::inclusivecmp(), inner(), inner(), madness::CCPairFunction< T, NDIM >::inner, madness::CCPairFunction< T, NDIM >::inner, madness::CCPairFunction< T, NDIM >::inner, madness::inner(), inner_func(), madness::FunctionImpl< T, LDIM >::inner_ij_u_eri(), madness::CCPairFunction< T, NDIM >::inner_internal(), madness::DistributedMatrix< T >::interleave_rows, madness::DistributedMatrix< double >::interleave_rows, madness::inverse(), is_like(), jacobi(), TTT::jody(), linspace(), madness::archive::ArchiveLoadImpl< ParallelInputArchive< archiveT >, CCPairFunction< T, NDIM > >::load(), madness::Localizer::localize_new(), madness::SystolicPMOrbitalLocalize::localize_PM_ij(), LSQ(), main(), main(), madness::Zcis::make_CIS_matrix(), madness::TDHF::make_cis_matrix(), make_fit(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::MP2::make_KffKphi0(), make_pairs(), madness::MP2::make_Uphi0(), madness::CCPotentials::make_xy_ff_ab(), madness::CCPotentials::make_xy_gf_ab(), madness::CCPotentials::make_xy_op_ab(), matrix_inner(), madness::WorldGopInterface::max(), madness::MemoryMeasurer::memory_per_host_and_rank(), madness::WorldGopInterface::min(), madness::mTxm(), madness::mTxm(), madness::mTxm(), madness::mTxm_reference(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq_reference(), madness::mTxmT(), madness::mTxmT(), madness::mTxmT(), madness::mTxmT_reference(), madness::mul(), madness::mul(), madness::mul_sparse(), madness::mul_sparse(), madness::SeparatedConvolution< double, 3 >::munorm2_ns(), madness::mxm(), madness::mxm(), madness::mxm(), madness::mxm_reference(), madness::mxmT(), madness::mxmT(), madness::mxmT(), madness::mxmT_reference(), madness::my_conj_transpose(), madness::my_conj_transpose(), madness::my_conj_transpose(), madness::my_conj_transpose(), madness::nearlyEqual(), madness::array_of_bools< NDIM >::operator!, madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::operator!=, madness::Hash_private::HashIterator< const hashT >::operator!=(), madness::operator!=(), madness::TensorIterator< T, Q, R >::operator!=(), madness::array_of_bools< NDIM >::operator&&, madness::array_of_bools< NDIM >::operator&&, madness::array_of_bools< NDIM >::operator&&, GaussianPotential::operator()(), madness::detail::noop< A, B >::operator()(), madness::FunctionImpl< T, NDIM >::do_check_symmetry_local::operator()(), madness::FunctionImpl< T, NDIM >::do_dot_local< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_err_box< opT >::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_ext_local_ffi::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_local< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_local_on_demand< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_norm2sq_local::operator()(), madness::WignerSeitzPotentialFunctor::operator()(), madness::WorldAbsMaxOp< T >::operator()(), madness::WorldAbsMinOp< T >::operator()(), madness::WorldBitAndOp< T >::operator()(), madness::WorldBitOrOp< T >::operator()(), madness::WorldBitXorOp< T >::operator()(), madness::WorldLogicAndOp< T >::operator()(), madness::WorldLogicOrOp< T >::operator()(), madness::WorldMaxOp< T >::operator()(), madness::WorldMinOp< T >::operator()(), madness::WorldMultOp< T >::operator()(), madness::WorldSumOp< T >::operator()(), MatrixOperator::operator()(), F::operator*(), F::operator*(), Fcwf::operator*(), madness::LowRankFunction< T, NDIM, LDIM >::operator*(), madness::LowRankFunction< T, NDIM, LDIM >::operator*(), madness::LowRankFunction< T, NDIM, LDIM >::operator*, madness::operator*(), madness::operator*(), operator*(), operator*(), madness::LowRankFunction< T, NDIM, LDIM >::operator*=(), madness::operator<(), madness::qmsg::operator<, madness::operator<<(), madness::operators::operator<<(), operator<<(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::operator==, madness::Hash_private::HashIterator< const hashT >::operator==(), madness::operator==(), madness::TensorIterator< T, Q, R >::operator==(), madness::array_of_bools< NDIM >::operator^, madness::array_of_bools< NDIM >::operator^, madness::array_of_bools< NDIM >::operator^, madness::array_of_bools< NDIM >::operator||, madness::array_of_bools< NDIM >::operator||, madness::array_of_bools< NDIM >::operator||, madness::array_of_bools< NDIM >::or_back(), orgqr_(), orgqr_(), orgqr_(), orgqr_(), madness::TDHF::oscillator_strength_length(), madness::TDHF::oscillator_strength_velocity(), madness::plan_restart(), plot(), madness::plot_line(), madness::plot_line(), madness::XCfunctional::polyn(), potrf_(), potrf_(), potrf_(), potrf_(), pow(), madness::population::AtomicPopulations::print(), madness::MemoryMeasurer::print_memory_map(), madness::print_pair_energy_report_RI(), madness::print_pair_energy_table_RI(), madness::print_seq(), madness::print_seq(), madness::print_seq(), madness::print_seq(), DF::print_sizes(), madness::DiagnosticMatrix< T, NDIM >::project_xy(), madness::DiagnosticMatrix< T, NDIM >::project_xy(), pstrf_(), pstrf_(), pstrf_(), pstrf_(), Q(), q(), ran_fill_cd(), ran_fill_cf(), ran_fill_d(), ran_fill_f(), madness::Zcis::read_guess(), madness::Znemo::read_reference(), madness::readmat(), real(), madness::permutation::remove_duplicates(), madness::population::PopulationAnalysis::run(), run_benchmarks(), run_tests(), madness::Polynomial< N >::S(), madness::Slater::S(), madness::same_displacement_shell(), TTT::sara(), madness::Zcis::save_guess(), madness::Znemo::save_orbitals(), Fcwf::scale(), madness::FunctionNode< T, NDIM >::scale(), madness::FunctionNode< T, NDIM >::scale_norms(), madness::Slater::screening_radius(), sgeev_(), sgels_(), sgelss_(), sgeqp3_(), sgeqrf_(), sgesvd_(), sgetrf_(), sgetri_(), sggev_(), simple_pow(), madness::Group::Impl::size(), madness::smoothed_potential(), madness::CC2::solve(), sorgqr_(), madness::MacroTaskQ::sort_tasks_by_priority(), madness::Polynomial< N >::Sp(), madness::Slater::Sp(), slymer::Gaussian_Functor::special_level(), spotrf_(), madness::Polynomial< N >::Spp_div_S(), madness::Slater::Spp_div_S(), spstrf_(), madness::LinearSlater::Sr_div_S(), madness::Polynomial< N >::Sr_div_S(), madness::Slater::Sr_div_S(), madness::LinearSlater::Srr_div_S(), madness::Polynomial< N >::Srr_div_S(), madness::Slater::Srr_div_S(), madness::LinearSlater::Srrr_div_S(), madness::Polynomial< N >::Srrr_div_S(), madness::Slater::Srrr_div_S(), ssyev_(), ssygv_(), state_max_err(), statexy_max_err(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< archiveT >, CCPairFunction< T, NDIM > >::store(), strsm_(), strtri_(), madness::sub(), madness::WorldGopInterface::sum(), madness::svd(), madness::svd(), madness::svd(), madness::svd(), madness::svd(), madness::svd_result(), madness::svd_result(), madness::svd_result(), madness::svd_result(), madness::svd_result(), madness::CCPairFunction< T, NDIM >::swap_particles, syev_(), syev_(), syev_(), syev_(), sygv_(), sygv_(), sygv_(), sygv_(), madness::sygvp(), madness::PNO::t_solve(), tbar_OMEGA(), madness::CCPotentials::test(), test(), test(), test(), test0(), test2(), Test5(), test6(), test_accessors(), madness::test_cholesky(), test_compress(), test_construction(), test_constructor(), test_conversion(), test_convolution(), test_coulomb_gfit_discard_large_alpha(), test_coverage(), test_dot_sparse(), madness::test_gelss(), madness::test_gesv(), test_GQUe(), test_GUe(), test_in(), test_inner(), test_inner(), test_invrsq_operator(), test_loose1(), test_math(), test_numerics(), test_out(), test_partial_inner_3d(), test_partial_inner_6d(), test_project_ab(), test_projector(), test_qm(), test_random(), test_recursive_apply(), madness::test_rnlij_rangelimited(), madness::test_rnlp(), madness::test_rnlp_rangelimited(), madness::test_rnlp_rangelimited_erf(), madness::test_rr_cholesky(), test_scalar_multiplication(), test_shape_c(), test_shape_mixed(), test_shape_real(), madness::test_svd(), test_swap_particles(), madness::test_syev(), madness::test_sygv(), test_thread(), test_tight_diffuse(), test_time(), test_truncation(), test_Vphi_ij_u(), testNavierStokes(), madness::population::AtomicPopulations::to_json(), transform(), truncate(), madness::Polynomial< N >::U2X_spherical(), madness::Slater::U2X_spherical(), madness::PNO::update_pno(), updatex(), Vstatic(), zgeev_(), zgels_(), zgelss_(), zgeqp3_(), zgeqrf_(), zgesvd_(), zgetrf_(), zgetri_(), zggev_(), zheev_(), zhegv_(), zpotrf_(), zpstrf_(), ztrsm_(), ztrtri_(), and zungqr_().
◆ b
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Referenced by GConvGRP::GConvGRP(), madness::LeafOpRef< T, NDIM >::LeafOpRef(), madness::WorldAmInterface::SendReq::SendReq(), madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor(), madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor(), madness::add(), madness::add(), madness::add(), madness::aligned_add(), madness::aligned_add(), madness::aligned_add(), madness::aligned_axpy(), madness::aligned_axpy(), madness::aligned_axpy(), madness::aligned_axpy(), madness::aligned_sub(), madness::aligned_sub(), madness::aligned_sub(), madness::CCPairFunction< T, NDIM >::apply(), madness::SCF::apply_bsh_macrotask(), madness::CCPotentials::apply_Kfxy(), madness::SCFProtocol::approx(), madness::assign_cost_aware(), bind_function_type(), madness::Displacements< NDIM >::bmax_axes(), madness::BSHOperatorPtr3D(), Calculation::calc_optimal_coeffs(), cfrac(), cgels_(), cgelss_(), cggev_(), check(), chegv_(), madness::coalesced_gaxpy(), madness::CCConvolutionOperator< T, NDIM >::combine, madness::CCConvolutionOperator< T, NDIM >::combine, madness::LoadBalanceDeux< NDIM >::compare(), madness::compare_geometry(), madness::Leaf_op_other< T, NDIM >::compare_to_parent(), madness::PNO::compute_cispd_correction_es(), madness::PNO::compute_cispd_correction_gs(), madness::PNO::compute_cispd_fluctuation_matrix(), madness::max_of_x_1_smooth::compute_factor(), madness::PNO::compute_projected_mp2_energies(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::max_of_x_1_smooth::compute_tightness(), madness::F12Potentials::compute_xyab_integrals(), madness::concatenate_columns(), madness::concatenate_rows(), madness::DistributedMatrix< T >::concatenate_rows, madness::DistributedMatrix< double >::concatenate_rows, madness::MyPmap< D >::costmapcmp(), cplxfunc0(), cplxfunc1(), cplxfunc2(), cplxvec0(), cplxvec1(), cplxvec2(), ctrsm_(), madness::TensorTrain< T >::decompose(), dgels_(), dgelss_(), dggev_(), distance(), madness::distance(), madness::distance(), madness::distance(), madness::distance(), madness::dot(), dot_product(), madness::dot_sparse(), drot(), drot(), madness::drot(), drot3(), dsygv_(), dtrsm_(), exact_dipoleX(), exact_quadrupoleX(), exact_spheropole(), madness::exchange_same_operands(), madness::exchange_sym_owner_split(), madness::exchange_sym_round_robin_assign(), madness::exchange_sym_tri(), madness::WorldProfileEntry::exclusivebytcmp(), madness::WorldProfileEntry::exclusivecmp(), f_dipole(), f_quadrupole(), f_spheropole(), madness::fast_transpose(), fastsum_oscillating(), madness::AbstractVectorSpace< T, real_type, scalar_type >::gaxpy(), madness::FunctionSpace< T, NDIM >::gaxpy(), madness::gaxpy(), madness::gaxpy(), madness::gaxpy(), madness::ScalarResult< double >::gaxpy(), madness::ScalarResultImpl< T >::gaxpy(), madness::VectorOfFunctionsSpace< T, VDIM, FDIM >::gaxpy(), madness::VectorSpace< T, NDIM >::gaxpy(), gaxpy1(), madness::gaxpy_oop(), madness::gaxpy_oop(), madness::gelss(), madness::gelss(), madness::gelss(), gelss_(), gelss_(), gelss_(), gelss_(), madness::cblas::gemm(), madness::cblas::gemm(), madness::cblas::gemm(), madness::cblas::gemm(), madness::gesv(), madness::gesv(), madness::gesv(), madness::gesvp(), get_coeffs_pw(), ggev_(), ggev_(), ggev_(), ggev_(), madness::GMRES(), madness::GradBSHOperator(), madness::GradCoulombOperator(), hashbig(), hashlittle(), hashlittle2(), hashword(), madness::MemoryMeasurer::host_to_nrank_and_rss_map(), madness::WorldProfileEntry::inclusivebytcmp(), madness::WorldProfileEntry::inclusivecmp(), inner(), inner(), madness::CCPairFunction< T, NDIM >::inner, madness::CCPairFunction< T, NDIM >::inner, madness::CCPairFunction< T, NDIM >::inner, madness::inner(), inner_func(), madness::CCPairFunction< T, NDIM >::inner_internal(), madness::DistributedMatrix< T >::interleave_rows, madness::DistributedMatrix< double >::interleave_rows, is_like(), TTT::jody(), KAIN(), madness::KAIN(), linspace(), madness::archive::ArchiveLoadImpl< Archive, std::vector< bool, Alloc > >::load(), madness::archive::ArchiveLoadImpl< ParallelInputArchive< archiveT >, CCPairFunction< T, NDIM > >::load(), madness::MutexFair::lock(), LSQ(), main(), main(), madness::TDHF::make_cis_matrix(), madness::SeparatedConvolution< double, 3 >::make_coeff_for_operator(), madness::Zcis::make_guess(), madness::TDHF::make_guess_from_initial_diagonalization(), madness::CCPotentials::make_xy_ff_ab(), madness::CCPotentials::make_xy_gf_ab(), madness::CCPotentials::make_xy_op_ab(), matrix_inner(), madness::MemoryMeasurer::memory_per_host_and_rank(), madness::mTxm(), madness::mTxm(), madness::mTxm(), madness::mTxm_reference(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq(), madness::mTxmq_reference(), madness::mTxmT(), madness::mTxmT(), madness::mTxmT(), madness::mTxmT_reference(), madness::mul(), madness::mul_sparse(), madness::SeparatedConvolution< double, 3 >::munorm2_ns(), madness::mxm(), madness::mxm(), madness::mxm(), madness::mxm_reference(), madness::mxmT(), madness::mxmT(), madness::mxmT(), madness::mxmT_reference(), madness::nearlyEqual(), ok(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::operator!=, madness::operator!=(), madness::array_of_bools< NDIM >::operator&&, madness::array_of_bools< NDIM >::operator&&, madness::array_of_bools< NDIM >::operator&&, madness::detail::noop< A, B >::operator()(), madness::FunctionImpl< T, NDIM >::do_check_symmetry_local::operator()(), madness::FunctionImpl< T, NDIM >::do_dot_local< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_err_box< opT >::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_ext_local_ffi::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_local< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_local_on_demand< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_norm2sq_local::operator()(), madness::WorldAbsMaxOp< T >::operator()(), madness::WorldAbsMinOp< T >::operator()(), madness::WorldBitAndOp< T >::operator()(), madness::WorldBitOrOp< T >::operator()(), madness::WorldBitXorOp< T >::operator()(), madness::WorldLogicAndOp< T >::operator()(), madness::WorldLogicOrOp< T >::operator()(), madness::WorldMaxOp< T >::operator()(), madness::WorldMinOp< T >::operator()(), madness::WorldMultOp< T >::operator()(), madness::WorldSumOp< T >::operator()(), madness::LowRankFunction< T, NDIM, LDIM >::operator+(), F::operator+=(), madness::LowRankFunction< T, NDIM, LDIM >::operator+=(), F::operator-(), madness::LowRankFunction< T, NDIM, LDIM >::operator-(), madness::LowRankFunction< T, NDIM, LDIM >::operator-=(), madness::CC_vecfunction::operator<(), madness::operator<(), madness::qmsg::operator<, Key::operator==(), madness::BoxSurfaceDisplacementRange< NDIM >::Iterator::operator==, madness::operator==(), madness::array_of_bools< NDIM >::operator^, madness::array_of_bools< NDIM >::operator^, madness::array_of_bools< NDIM >::operator^, madness::array_of_bools< NDIM >::operator||, madness::array_of_bools< NDIM >::operator||, madness::array_of_bools< NDIM >::operator||, optimize_coeffs(), madness::pair_energy_weights(), pbar_OMEGA(), madness::plan_restart(), plot(), madness::plot_line(), madness::XCfunctional::polyn(), pow(), madness::population::AtomicPopulations::print(), madness::MemoryMeasurer::print_memory_map(), madness::print_pair_energy_report_RI(), madness::print_pair_energy_table_RI(), madness::print_seq(), madness::print_seq(), madness::print_seq(), madness::DiagnosticMatrix< T, NDIM >::project_xy(), madness::DiagnosticMatrix< T, NDIM >::project_xy(), madness::DQueue< T >::push_back_with_lock(), realfunc0(), realfunc1(), realfunc2(), realvec0(), realvec1(), realvec2(), madness::permutation::remove_duplicates(), run_benchmarks(), run_tests(), madness::LinearSlater::S(), madness::Polynomial< N >::S(), madness::same_displacement_shell(), TTT::sara(), madness::archive::ArchiveSerializeImpl< Archive, B >::serialize(), madness::WorldAmInterface::SendReq::set(), sgels_(), sgelss_(), sggev_(), simple_pow(), madness::CC2::solve(), madness::Nemo::solve_cphf(), madness::MacroTaskQ::sort_tasks_by_priority(), madness::LinearSlater::Sp(), madness::Polynomial< N >::Sp(), madness::LinearSlater::Spp_div_S(), madness::Polynomial< N >::Spp_div_S(), madness::Polynomial< N >::Sr_div_S(), madness::Polynomial< N >::Srr_div_S(), madness::Polynomial< N >::Srrr_div_S(), ssygv_(), state_max_err(), statexy_max_err(), madness::archive::ArchiveStoreImpl< Archive, std::vector< bool, Alloc > >::store(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< archiveT >, CCPairFunction< T, NDIM > >::store(), strsm_(), madness::sub(), madness::sygv(), sygv_(), sygv_(), sygv_(), sygv_(), madness::PNO::t_solve(), tbar_OMEGA(), madness::CCPotentials::test(), madness::Random::test(), test(), test(), test(), test10(), Test5(), test_batch_1D(), test_batch_split(), test_construction(), test_constructor(), test_dot_sparse(), madness::test_gelss(), madness::test_gesv(), test_GUe(), test_in(), test_inner(), test_loose1(), test_math(), test_numerics(), test_out(), test_partial_inner_3d(), test_partial_inner_6d(), test_project_ab(), test_projector(), test_scalar_multiplication(), test_shape_c(), test_shape_mixed(), test_shape_real(), madness::test_svd(), test_swap_particles(), madness::test_sygv(), test_tight_diffuse(), test_Vphi_ij_u(), testNavierStokes(), madness::Exchange< T, NDIM >::ExchangeImpl< T, NDIM >::MacroTaskExchangeSimple::touched_result_indices(), madness::GFit< T, NDIM >::truncate_mixed_expansion(), madness::PNO::update_pno(), updatex(), Vstatic(), madness::ConditionVariable::wait(), zgels_(), zgelss_(), zggev_(), zhegv_(), and ztrsm_().
◆ c
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◆ d
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Referenced by madness::DistributedMatrix< double >::DistributedMatrix(), Double::Double(), FunctionIOData< T, NDIM >::FunctionIOData(), madness::GenTensor< T >::GenTensor(), madness::IndexIterator::IndexIterator(), madness::IndexIterator::IndexIterator(), OpFExact::OpFExact(), madness::ScalingFunctionFunctor< NDIM, std::enable_if_t< std::greater{}(NDIM, 1)> >::ScalingFunctionFunctor(), madness::Tensor< double >::Tensor(), madness::Tensor< double >::Tensor(), madness::TensorTrain< T >::TensorTrain(), madness::TensorTrain< T >::TensorTrain(), madness::TwoElectronInterface< T, NDIM >::TwoElectronInterface(), madness::WignerSeitzPotentialFunctor::WignerSeitzPotentialFunctor(), madness::WorldProfileObj::~WorldProfileObj(), madness::adq1(), madness::Tensor< double >::allocate(), madness::apply(), madness::CCPotentials::apply_KffK(), madness::SeparatedConvolution< double, 3 >::apply_transformation(), madness::SeparatedConvolution< double, 3 >::apply_transformation2(), area_two_spheres(), madness::assemble_nemo_ddens(), madness::NuclearCorrelationFactor::atoms_near(), madness::Displacements< NDIM >::axes_mask(), bench_cell(), bind_function_type(), madness::Displacements< NDIM >::bmax_axes(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::build_taylor_y(), madness::SeparatedConvolution< double, 3 >::check_cubic(), madness::FunctionImpl< T, NDIM >::compress_op(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::compute_error_from_inaccurate_refinement(), madness::CCPotentials::compute_excited_pair_energy(), madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), madness::concatenate_rows(), converge(), FunctionIOData< T, NDIM >::create_function(), madness::cross(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::cross_term_error(), madness::cycle_count(), madness::TensorTrain< T >::decompose(), madness::DispersionCorrection::description(), dfunc(), differentiate(), madness::Key< D >::distsq(), madness::Key< D >::distsq_bc(), madness::Key< D >::distsq_bc(), madness::Key< D >::distsq_images_impl(), madness::dmask(), madness::DomainMaskInterface::dmask(), madness::GaussianDomainMask::dmask(), madness::FunctionImpl< T, LDIM >::do_apply(), madness::FunctionImpl< T, LDIM >::do_apply_directed_screening(), madness::Derivative< double, 1 >::do_diff2b(), madness::Derivative< double, 1 >::do_diff2i(), madness::FunctionImpl< T, NDIM >::do_print_grid(), Node::do_sum_spawn(), doit(), madness::DomainMaskInterface::dsurface(), madness::dsurface(), madness::GaussianDomainMask::dsurface(), madness::Function< double, 3 >::eval(), madness::FunctionImpl< Q, NDIM >::eval(), madness::NuclearCorrelationFactor::U1_dot_U1_functor::eval(), madness::Function< double, 3 >::eval_cube(), madness::SDFParaboloid::eval_cubic(), madness::SDFParaboloid::eval_cubic_deriv(), madness::Function< double, 3 >::eval_local_only(), madness::Function< double, 3 >::eval_local_only(), madness::FunctionImpl< Q, NDIM >::eval_local_only(), PyFunctor< T, NDIM >::eval_scalar_loop(), PyFunctor< T, NDIM >::eval_vectorized(), madness::Function< double, 3 >::evaldepthpt(), madness::FunctionImpl< Q, NDIM >::evaldepthpt(), madness::Function< double, 3 >::evalR(), expV(), fastsum_oscillating(), madness::FunctionImpl< T, LDIM >::fcube_for_mul(), madness::FunctionImpl< T, LDIM >::fcube_for_mul(), madness::SDFParaboloid::find_root(), madness::Tensor< double >::flat(), madness::Tensor< double >::flat(), madness::BaseTensor::flat_inplace(), func(), madness::TensorTrain< T >::fusedim(), madness::randomgrid< NDIM >::gaussian_random_distribution(), madness::TensorTrain< T >::gaxpy(), madness::TensorTrain< T >::gaxpy(), madness::FunctionImpl< T, LDIM >::gaxpy_ext_recursive(), madness::FunctionImpl< Q, NDIM >::gaxpy_oop_reconstructed(), madness::general_fast_transform(), madness::general_fast_transform(), madness::general_transform(), madness::randomgrid< NDIM >::get_grid(), Mary::get_me_twice(), madness::SDFParaboloid::get_roots(), madness::get_size(), madness::get_size(), madness::get_size_local(), madness::SeparatedConvolution< double, 3 >::getmuop(), madness::SeparatedConvolution< double, 3 >::getmuop_modified(), madness::SeparatedConvolution< double, 3 >::getop(), madness::SeparatedConvolution< double, 3 >::getop_ns(), golden_check_ndim(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), madness::gradient_operator(), gradPbarA(), madness::GradSlaterOperator(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::harmonic_basis(), madness::LBNodeDeux< NDIM >::index(), madness::SeparatedConvolution< double, 3 >::init_lattice_summed(), madness::SeparatedConvolution< double, 3 >::init_range(), madness::TwoElectronInterface< T, NDIM >::initialize(), madness::SeparatedConvolution< double, 3 >::initialize_images_only(), madness::inner(), madness::FunctionImpl< T, LDIM >::inner_adaptive_recursive(), madness::FunctionImpl< T, LDIM >::inner_ext_recursive(), madness::FunctionImpl< Q, NDIM >::is_compressed(), is_equal(), madness::Key< D >::is_neighbor_of(), madness::BoundaryConditions< NDIM >::is_periodic(), madness::BoundaryConditions< NDIM >::is_periodic_all(), madness::BoundaryConditions< NDIM >::is_periodic_any(), TTT::kate(), madness::lattice_finite_reach(), madness::ConvolutionND< Q, NDIM >::lattice_summed(), madness::Localizer::localize_cholesky(), madness::SystolicPMOrbitalLocalize::localize_PM_ij(), main(), main(), madness::WignerSeitzPotentialFunctor::make_default_lattice_sum_range(), make_dimensions(), madness::Displacements< NDIM >::make_disp(), madness::Displacements< NDIM >::make_disp_periodic(), make_grad_operator(), madness::FunctionImpl< T, NDIM >::make_redundant_op(), madness::smooth< T, NDIM >::make_sigma(), madness::SeparatedConvolution< double, 3 >::make_tt_representation(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::make_uniform_random_grid_in_cell(), madness::DomainMaskInterface::mask(), madness::GaussianDomainMask::mask(), madness::mask(), madness::matrix_dot(), madness::matrix_inner(), madness::SeparatedConvolution< double, 3 >::munorm2_modified(), madness::SeparatedConvolution< double, 3 >::munorm2_ns(), madness::SeparatedConvolution< double, 3 >::muopxv_fast(), madness::SeparatedConvolution< double, 3 >::muopxv_fast2(), madness::SeparatedConvolution< double, 3 >::norm(), madness::SeparatedConvolution< double, 3 >::norm_bound(), madness::Vector< double, 3 >::normf(), madness::FunctionImpl< T, LDIM >::NS_fcube_for_mul(), DSphere::operator()(), Gaussian< T, NDIM >::operator()(), madness::abs_square_op< Q, NDIM >::operator()(), madness::BoundaryConditions< NDIM >::operator()(), madness::BoundaryConditions< NDIM >::operator()(), madness::BoxSurfaceDisplacementValidator< NDIM >::operator()(), madness::dens_inv::operator()(), madness::FunctionImpl< T, NDIM >::do_truncate_NS_leafs::operator()(), madness::int_factor_functor< NDIM >::operator()(), madness::lr_pot_functor< NDIM >::operator()(), madness::ScalingFunctionFunctor< NDIM, std::enable_if_t< std::greater{}(NDIM, 1)> >::operator()(), madness::slater_kernel::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), madness::WignerSeitzPotentialFunctor::operator()(), OpFExact::operator()(), Oscillatory< NDIM >::operator()(), Uop::operator()(), Fred::operator*(), madness::HighDimIndexIterator::operator++(), madness::IndexIterator::operator++(), madness::LowDimIndexIterator::operator++(), madness::NonstandardIndexIterator::operator++(), madness::TensorIterator< T, Q, R >::operator++(), madness::operator<<(), madness::DistributedMatrixDistribution::operator==(), madness::IndexIterator::operator[](), madness::Key< D >::operator[](), madness::outer(), madness::WorldProfileObj::pause(), madness::plan_restart(), madness::plotdx(), madness::plotpovray(), madness::XCfunctional::polyn(), madness::print_pair_energy_table_RI(), madness::print_seq(), madness::FunctionImpl< T, NDIM >::print_size(), madness::FunctionImpl< T, NDIM >::project_refine_op(), Node::random_insert(), Node::random_insert(), random_sim_points(), FunctionIO< double, D >::read_function(), read_function(), madness::Key< D >::real_distsq(), madness::Key< D >::real_distsq_bc(), madness::Key< D >::real_distsq_images(), madness::Key< D >::real_distsq_images_centers(), madness::FunctionImpl< T, NDIM >::reconstruct_op(), madness::FunctionImpl< T, LDIM >::recur_down_for_contraction_map(), Node::recursive_print(), madness::WorldProfile::recv_stats(), madness::WorldContainerImpl< keyT, valueT, hashfunT >::redistribute_coalesced_phase1(), madness::WorldContainerImpl< keyT, valueT, hashfunT >::redistribute_coalesced_phase2(), madness::redistribute_to_batches(), madness::FunctionImpl< T, LDIM >::refine_op(), madness::FunctionImpl< T, NDIM >::refine_to_common_level(), madness::IndexIterator::reset(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::Tensor< double >::reshape(), madness::BaseTensor::reshape_inplace(), madness::BaseTensor::reshape_inplace(), madness::rot(), run_batched_cell(), run_tests(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::sd_norm_extra(), madness::composite_product_op_NS< T, NDIM, opT, LDIM >::sd_norm_pair_sum(), madness::SDFParaboloid::sdf(), madness::BaseTensor::set_dims_and_size(), sim_to_user(), madness::Displacements< NDIM >::sort_displacements(), madness::Displacements< NDIM >::sort_displacements_images(), madness::Displacements< NDIM >::sort_displacements_periodic(), madness::ScalingFunctionFunctor< NDIM, std::enable_if_t< std::greater{}(NDIM, 1)> >::special_points(), madness::DerivativeBase< T, NDIM >::stage_halo(), madness::FunctionImpl< T, NDIM >::sum_down_spawn(), madness::GaussianDomainMask::surface(), madness::surface(), madness::swap_particles(), Test1(), test1(), test11(), test12(), test13(), test2(), Test5(), test7(), test_batched_ndim(), test_contraction_micro(), test_correctness_ndim(), test_ctor_orthonormalization(), test_energies(), test_gradient(), test_hessian(), test_in(), test_inactive(), test_local(), test_molecular_grid(), test_opdir(), test_out(), test_output_param_overload(), madness::CCPotentials::test_singles_potential(), test_size(), testgradG(), testNavierStokes(), madness::TensorTrain< T >::trace(), madness::transform(), madness::FunctionImpl< T, NDIM >::trickle_down_op(), madness::TensorTrain< T >::truncate(), madness::GFit< T, NDIM >::truncate_mixed_expansion(), madness::FunctionImpl< T, NDIM >::truncate_reconstructed_op(), Vdynamic(), madness::TensorTrain< T >::verify(), volume_two_spheres(), walker1(), walker2(), FunctionIO< double, D >::write_function(), and write_function().
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Referenced by main(), and Vdynamic().
◆ eta_end
◆ k
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◆ L
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◆ ntol
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Referenced by Vdynamic().
◆ thresh
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◆ vasymp
◆ vshift
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Referenced by Vstatic().
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