testpdiff.cc File Reference

#include <madness/mra/mra.h>
#include <madness/constants.h>

Include dependency graph for testpdiff.cc:

Classes
struct	FunctorInterfaceWrapper

Typedefs
typedef Vector< double, NDIM >	coordT
typedef FunctionFactory< double, NDIM >	factoryT
typedef Function< double, NDIM >	functionT

Functions
double	dfunc (const coordT &r)
double	func (const coordT &r)
int	main (int argc, char **argv)

Variables
std::size_t	axis
static const double	L =2.0
static const std::size_t	NDIM =3

Typedef Documentation

coordT

typedef Vector<double,NDIM> coordT

factoryT

typedef FunctionFactory<double,NDIM> factoryT

functionT

typedef Function<double,NDIM> functionT

Function Documentation

dfunc()

double dfunc

(

const coordT &

r

)

References axis, d(), L, NDIM, and pi.

Referenced by main().

func()

double func

(

const coordT &

r

)

References d(), L, NDIM, and pi.

Referenced by main().

main()

int main	(	int	argc,
		char **	argv
	)

References axis, madness::BC_PERIODIC, SafeMPI::COMM_WORLD, dfunc(), e(), madness::Function< T, NDIM >::err(), f, madness::Tensor< T >::fill(), madness::finalize(), func(), initialize(), L, NDIM, print(), madness::World::rank(), madness::set_thresh(), and madness::startup().

Variable Documentation

axis

std::size_t axis

Referenced by NuclearVector::NuclearVector(), stepfunction::stepfunction(), madness::SCF::analyze_vectors(), madness::apply_1d_realspace_push(), madness::FunctionImpl< T, NDIM >::apply_1d_realspace_push(), madness::FunctionImpl< T, NDIM >::apply_1d_realspace_push_op(), apply_laplacian(), apply_potential(), madness::NuclearCorrelationFactor::apply_U(), apply_U_mix(), apply_U_ncf(), WSTFunctional::apply_xc(), madness::guessfactory::PolynomialFunctor::axis_to_string(), madness::HartreeFock< T, NDIM >::calculate_ke_sp(), madness::DFT< T, NDIM >::calculate_ke_sp(), PointGroup::cart_ir(), madness::MolecularOrbitals< T, NDIM >::compute_center(), madness::Znemo::compute_energy(), compute_energy(), madness::Nemo::compute_energy_regularized(), compute_energy_simple(), madness::NemoBase::compute_gradient(), madness::NemoBase::compute_kinetic_energy(), madness::NemoBase::compute_kinetic_energy2(), madness::F12Potentials::compute_regularized_fluctuation_matrix(), madness::F12Potentials::convolve_with_gradslater(), madness::F12Potentials::convolve_with_nonlocal_U(), madness::Molecule::core_derivative(), madness::CorePotentialManager::core_derivative(), madness::Molecule::core_potential_derivative(), madness::PotentialManager::core_projector_derivative(), madness::SCF::derivatives(), dfunc(), diff(), madness::SCF::dipole(), doit(), madness::NuclearCorrelationFactor::dsmoothed_unitvec(), energy(), madness::CoreOrbital::eval_derivative(), madness::CoreOrbital::eval_spherical_harmonics(), madness::free_space_derivative(), hamiltonian_matrix(), MyDerivativeOperator< T, NDIM >::info(), madness::NuclearCorrelationFactor::initialize(), kinetic_energy_matrix(), MiniDFT::kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), madness::Localizer::localize_boys(), main(), madness::Nemo::make_ddensity(), madness::Nemo::make_laplacian_density(), madness::MP2::make_Uphi0(), madness::EigSolver< T, NDIM >::matrix_element(), moments(), madness::FunctionImpl< T, NDIM >::neighbor(), madness::Molecule::nuclear_attraction_potential_derivative(), madness::Molecule::nuclear_dipole(), madness::Molecule::nuclear_dipole_derivative(), nuclear_generator(), madness::Molecule::nuclear_repulsion_derivative(), Vderiv::operator()(), DSphere::operator()(), stepfunction::operator()(), DerivativeGaussian< T, NDIM >::operator()(), MyDerivativeOperator< T, NDIM >::operator()(), BoysLocalization::operator()(), madness::periodic_derivative(), madness::EigSolver< T, NDIM >::print_matrix_elements(), pVp(), run(), madness::NuclearCorrelationFactor::square_times_V_derivative(), test_diff(), madness::SRConf< T >::transform_dir(), madness::transform_dir(), and madness::NuclearCorrelationFactor::U1().

L

const double L =2.0

static

Referenced by dfunc(), func(), and main().

NDIM

const std::size_t NDIM =3

static

Referenced by madness::BoundaryConditions< NDIM >::BoundaryConditions(), madness::cartesian_grid< NDIM >::cartesian_grid(), madness::Derivative< T, NDIM >::Derivative(), madness::dftgrid< NDIM >::dftgrid(), madness::Displacements< NDIM >::Displacements(), madness::FunctionCommonData< T, NDIM >::FunctionCommonData(), GaussianGuess< NDIM >::GaussianGuess(), madness::FunctionImpl< T, NDIM >::hartree_op< LDIM, leaf_opT >::hartree_op(), HO_function< NDIM >::HO_function(), madness::molecular_grid< NDIM >::molecular_grid(), madness::NuclearCuspyBox_op< T, NDIM >::NuclearCuspyBox_op(), ParserHandler< T, NDIM >::ParserHandler(), madness::FunctionImpl< T, NDIM >::recursive_apply_op< opT, LDIM >::recursive_apply_op(), madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution(), madness::TwoElectronFactory< T, NDIM >::TwoElectronFactory(), madness::TwoElectronInterface< T, NDIM >::TwoElectronInterface(), madness::add(), madness::FunctionImpl< T, NDIM >::add_scalar_inplace(), madness::SeparatedConvolution< Q, NDIM >::apply(), madness::AC< NDIM >::apply(), madness::apply(), madness::SeparatedConvolution< Q, NDIM >::apply2(), madness::SeparatedConvolution< Q, NDIM >::apply2_lowdim(), madness::apply_1d_realspace_push(), madness::apply_only(), madness::SeparatedConvolution< Q, NDIM >::apply_transformation(), madness::SeparatedConvolution< Q, NDIM >::apply_transformation2(), madness::binary_op(), madness::Displacements< NDIM >::bmax_default(), madness::Specialbox_op< T, NDIM >::box_is_at_boundary(), madness::Key< NDIM >::break_apart(), madness::GFit< T, NDIM >::BSHFit(), madness::SeparatedConvolution< Q, NDIM >::check_cubic(), madness::FunctionImpl< T, NDIM >::child_patch(), madness::Displacements< NDIM >::cmp_keys_periodicsum(), madness::FunctionCommonFunctionality< T, NDIM >::coeffs2values(), madness::FunctionImpl< T, NDIM >::coeffs2values(), madness::NemoBase::compute_kinetic_energy(), madness::NemoBase::compute_kinetic_energy1a(), madness::projector_irrep::create_symmetry_adapted_basis(), madness::cross(), dfunc(), diff(), madness::Function< T, NDIM >::dirac_convolution(), madness::Key< NDIM >::distsq(), madness::div(), madness::FunctionImpl< T, NDIM >::do_apply(), madness::FunctionImpl< T, NDIM >::do_apply_directed_screening(), madness::FunctionImpl< T, NDIM >::do_apply_kernel3(), madness::FunctionImpl< T, NDIM >::do_binary_op(), madness::DerivativeBase< T, NDIM >::do_diff1(), madness::Derivative< T, NDIM >::do_diff2b(), madness::FunctionImpl< T, NDIM >::do_mul(), madness::FunctionImpl< T, NDIM >::do_print_grid(), madness::FunctionImpl< T, NDIM >::do_print_tree_graphviz(), Plotter::dolineplot(), Plotter::dovolumeplot(), madness::FunctionImpl< T, NDIM >::downsample(), madness::FunctionImpl< T, NDIM >::err_box(), madness::SeparatedConvolution< Q, NDIM >::estimate_costs(), madness::Function< T, NDIM >::eval(), madness::FunctionImpl< T, NDIM >::eval(), madness::Function< T, NDIM >::eval_cube(), madness::FunctionImpl< T, NDIM >::eval_cube(), madness::FunctionImpl< T, NDIM >::eval_local_only(), madness::Function< T, NDIM >::eval_local_only(), madness::FunctionImpl< T, NDIM >::eval_plot_cube(), madness::Function< T, NDIM >::evaldepthpt(), madness::FunctionImpl< T, NDIM >::evaldepthpt(), madness::FunctionImpl< R, NDIM >::evaldepthpt(), madness::Function< T, NDIM >::evalR(), madness::FunctionImpl< T, NDIM >::evalR(), madness::Key< NDIM >::extract_complement_key(), madness::fcube(), madness::FunctionImpl< T, NDIM >::fcube_for_mul(), func(), gaussian_func(), madness::randomgrid< NDIM >::gaussian_random_distribution(), madness::gaxpy(), madness::VectorSpace< T, NDIM >::gaxpy(), madness::gaxpy_oop(), madness::cartesian_grid< NDIM >::get_coordinates(), madness::Displacements< NDIM >::get_disp(), xc_functor< NDIM >::get_distance(), madness::atom_information< NDIM >::get_distance(), madness::int_factor_functor< NDIM >::get_distance(), madness::lr_pot_functor< NDIM >::get_distance(), madness::randomgrid< NDIM >::get_grid(), madness::molecular_grid< NDIM >::get_grid(), madness::SeparatedConvolution< Q, NDIM >::get_source_key(), madness::SeparatedConvolution< Q, NDIM >::getmuop(), madness::SeparatedConvolution< Q, NDIM >::getmuop_modified(), madness::SeparatedConvolution< Q, NDIM >::getop_modified(), madness::grad(), madness::grad_ble_one(), madness::grad_ble_two(), madness::grad_bpsline_two(), madness::grad_bspline_one(), madness::grad_bspline_three(), madness::gradient_operator(), madness::imag(), madness::LBNodeDeux< NDIM >::index(), data< T, NDIM >::initialize(), madness::cartesian_grid< NDIM >::initialize(), madness::SeparatedConvolution< Q, NDIM >::initialize(), madness::inner(), madness::VectorSpace< T, NDIM >::inner(), madness::FunctionImpl< T, NDIM >::inner_ext_recursive(), madness::innerXX(), madness::Key< NDIM >::is_farther_out_than(), madness::Key< NDIM >::is_neighbor_of(), madness::BoundaryConditions< NDIM >::is_periodic(), kinetic_energy_matrix(), madness::Kinetic< T, NDIM >::kinetic_energy_matrix(), kinetic_energy_matrix2(), kinetic_energy_matrix_slow(), laplacian(), madness::Function< T, NDIM >::load(), main(), madness::TwoElectronInterface< T, NDIM >::make_coeff(), madness::FunctionDefaults< NDIM >::make_default_cell(), madness::FunctionDefaults< NDIM >::make_default_cell_width(), madness::Displacements< NDIM >::make_disp(), madness::Displacements< NDIM >::make_disp_periodicsum(), madness::smooth< T, NDIM >::make_sigma(), madness::SeparatedConvolution< Q, NDIM >::make_tt_representation(), madness::FunctionImpl< T, NDIM >::make_Vphi(), madness::Function< T, NDIM >::map_and_mirror(), madness::TwoElectronInterface< T, NDIM >::map_coeff(), madness::Function< T, NDIM >::mapdim(), madness::EigSolver< T, NDIM >::matrix_element(), madness::smooth< T, NDIM >::merge_functions(), madness::Key< NDIM >::merge_with(), madness::Function< T, NDIM >::mirror(), madness::mul(), madness::FunctionImpl< T, NDIM >::mul(), madness::mul_sparse(), madness::FunctionImpl< T, NDIM >::multiply(), madness::multiply(), madness::SeparatedConvolution< Q, NDIM >::munorm2_modified(), madness::SeparatedConvolution< Q, NDIM >::munorm2_ns(), madness::SeparatedConvolution< Q, NDIM >::muopxv_fast(), madness::SeparatedConvolution< Q, NDIM >::muopxv_fast2(), madness::FunctionImpl< T, NDIM >::neighbor(), madness::VectorSpace< T, NDIM >::norm(), madness::FunctionImpl< T, NDIM >::norm_tree_spawn(), madness::FunctionImpl< T, NDIM >::NS_fcube_for_mul(), madness::FunctionImpl< T, NDIM >::NScoeffs2values(), madness::CCConvolutionOperator< T, NDIM >::operator()(), HeElectronicChargeDensityIGuess< T, NDIM >::operator()(), HeNuclearChargeDensityIGuess< T, NDIM >::operator()(), ParserHandler< T, NDIM >::operator()(), madness::ComplexExp< NDIM >::operator()(), Gaussian< T, NDIM >::operator()(), DerivativeGaussian< T, NDIM >::operator()(), GaussianGuess< NDIM >::operator()(), madness::pg_operator::operator()(), madness::FunctionImpl< T, NDIM >::Vphi_op_NS< opT, LDIM >::operator()(), madness::ElectronCuspyBox_op< T, NDIM >::operator()(), madness::NuclearCuspyBox_op< T, NDIM >::operator()(), madness::hartree_leaf_op< T, NDIM >::operator()(), madness::Nuclear< T, NDIM >::operator()(), madness::projector_irrep::operator()(), madness::DNuclear< T, NDIM >::operator()(), gauss< T, NDIM >::operator()(), HO_function< NDIM >::operator()(), madness::Function< T, NDIM >::operator()(), madness::FunctionImpl< T, NDIM >::do_inner_local_on_demand< R >::operator()(), madness::FunctionImpl< T, NDIM >::do_check_symmetry_local::operator()(), madness::FunctionImpl< T, NDIM >::do_mapdim::operator()(), madness::FunctionImpl< T, NDIM >::do_mirror::operator()(), madness::FunctionImpl< T, NDIM >::do_map_and_mirror::operator()(), madness::FunctionImpl< T, NDIM >::do_unary_op_value_inplace< opT >::operator()(), madness::LowRankFunction< T, NDIM, LDIM >::operator*(), madness::operator*(), madness::operator+(), madness::KeyChildIterator< NDIM >::operator++(), madness::Function< T, NDIM >::operator+=(), madness::operator-(), madness::Function< T, NDIM >::operator-=(), madness::Key< NDIM >::operator<(), madness::operator<<(), madness::BoundaryConditions< NDIM >::operator=(), madness::Key< NDIM >::operator==(), madness::PlotParameters::origin(), madness::Key< NDIM >::parent(), madness::FunctionImpl< T, NDIM >::parent_to_child(), madness::SeparatedConvolution< Q, NDIM >::partial_upsample(), madness::PeriodicBSHOp(), madness::PeriodicBSHOpPtr(), madness::PeriodicCoulombOp(), madness::PeriodicCoulombOpPtr(), madness::plot_line(), madness::plot_plane(), madness::plotdx(), plotvtk(), madness::plotvtk_begin(), madness::plotvtk_data(), madness::plotvtk_end(), madness::FunctionDefaults< NDIM >::print(), madness::FunctionImpl< T, NDIM >::print_stats(), madness::FunctionImpl< T, NDIM >::project(), madness::Function< T, NDIM >::project_out(), RandomGaussian(), madness::FunctionImpl< T, NDIM >::read_grid(), madness::FunctionImpl< T, NDIM >::read_grid2(), madness::real(), madness::FunctionDefaults< NDIM >::recompute_cell_info(), madness::rot(), madness::SCF::set_protocol(), madness::sim_to_user(), simpt2key(), madness::simpt2key(), madness::FunctionImpl< T, NDIM >::size(), madness::smooth< T, NDIM >::smooth_sigma(), madness::SmoothingOperator(), madness::FunctionImpl< R, NDIM >::sock_it_to_me(), madness::Function< T, NDIM >::store(), madness::sub(), madness::swap_particles(), madness::symmetrize(), madness::guessfactory::tensor_to_coord(), test_add(), test_apply(), test_apply_push_1d(), test_arithmetic(), test_asymmetric(), test_basic(), test_consolidate(), test_construction_optimization(), test_constructor(), test_conv(), test_converged_function(), test_convergence(), test_cross(), test_diff(), test_full_rank_functor(), test_hartree_product(), test_inner(), test_io(), test_Kcommutator(), test_kinetic(), test_load_store(), test_lowrank_function(), test_math(), test_matrix_mul_sparse(), test_molecular_grid(), test_multi_to_multi_op(), test_multiply(), test_multiply_with_f12(), test_norm(), test_op(), test_operator_apply(), test_partial_inner_3d(), test_partial_inner_6d(), test_plot(), test_proj(), test_projector(), test_projector_outer(), test_Q12_projector(), test_rot(), test_scalar_multiplication(), test_swap_particles(), test_transform(), test_transformations(), test_unaryop(), test_vector_composite(), madness::Key< NDIM >::thisKeyContains(), madness::FunctionImpl< T, NDIM >::trace_local(), madness::transform(), madness::truncate(), madness::FunctionImpl< T, NDIM >::truncate_op(), madness::FunctionImpl< T, NDIM >::truncate_reconstructed_spawn(), madness::FunctionImpl< T, NDIM >::truncate_spawn(), madness::FunctionImpl< T, NDIM >::truncate_tol(), madness::CCConvolutionOperator< T, NDIM >::update_elements(), madness::FunctionImpl< T, NDIM >::upsample(), madness::user_to_sim(), GaussianGuess< NDIM >::val(), madness::FunctionCommonFunctionality< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2coeffs(), madness::FunctionImpl< T, NDIM >::values2NScoeffs(), madness::gridbase::visualize(), madness::randomgrid< NDIM >::volume(), and madness::cartesian_grid< NDIM >::volume_per_gridpoint().