FunctionDefaults holds default paramaters as static class members. More...

#include <funcdefaults.h>

Collaboration diagram for madness::FunctionDefaults< NDIM >:

Static Public Member Functions
static bool	get_apply_randomize ()
	Gets the random load balancing for integral operators flag. More...

static bool	get_autorefine ()
	Gets the default adaptive autorefinement flag. More...

static const BoundaryConditions< NDIM > &	get_bc ()
	Returns the default boundary conditions. More...

static const Tensor< double > &	get_cell ()
	Gets the user cell for the simulation. More...

static double	get_cell_min_width ()
	Returns the minimum width of any user cell dimension. More...

static double	get_cell_volume ()
	Returns the volume of the user cell. More...

static const Tensor< double > &	get_cell_width ()
	Returns the width of each user cell dimension. More...

static bool	get_debug ()
	Gets the default debug flag (is this used anymore?) More...

static int	get_initial_level ()
	Returns the default initial projection level. More...

static int	get_k ()
	Returns the default wavelet order. More...

static int	get_max_refine_level ()
	Gets the default maximum adaptive refinement level. More...

static std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > &	get_pmap ()
	Returns the default process map. More...

static bool	get_project_randomize ()
	Gets the random load balancing for projection flag. More...

static const Tensor< double > &	get_rcell_width ()
	Returns the reciprocal of the width of each user cell dimension. More...

static bool	get_refine ()
	Gets the default adaptive refinement flag. More...

static int	get_special_level ()
	Returns the default projection level for special boxes. More...

static TensorType	get_tensor_type ()
	Returns the default tensor type. More...

static const double &	get_thresh ()
	Returns the default threshold. More...

static int	get_truncate_mode ()
	Gets the default truncation mode. More...

static bool	get_truncate_on_project ()
	Gets the default truncate on project flag. More...

static void	print ()

static void	redistribute (World &world, const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > &newpmap)
	Sets the default process map and redistributes all functions using the old map. More...

static void	set_apply_randomize (bool value)
	Sets the random load balancing for integral operators flag. More...

static void	set_autorefine (bool value)
	Sets the default adaptive autorefinement flag. More...

static void	set_bc (const BoundaryConditions< NDIM > &value)
	Sets the default boundary conditions. More...

static void	set_cell (const Tensor< double > &value)
	Gets the user cell for the simulation. More...

static void	set_cubic_cell (double lo, double hi)
	Sets the user cell to be cubic with each dimension having range [lo,hi]. More...

static void	set_debug (bool value)
	Sets the default debug flag (is this used anymore?) More...

static void	set_default_pmap (World &world)
	Sets the default process map. More...

static void	set_defaults (World &world)
	Used to set defaults to k=7, thresh=1-5, for a unit cube [0,1]. More...

static void	set_initial_level (int value)
	Sets the default initial projection level. More...

static void	set_k (int value)
	Sets the default wavelet order. More...

static int	set_length_scale (const double lo, const size_t k=get_k())
	adapt the special level to resolve the smallest length scale More...

static void	set_max_refine_level (int value)
	Sets the default maximum adaptive refinement level. More...

static void	set_pmap (const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > &value)
	Sets the default process map (does not redistribute existing functions) More...

static void	set_project_randomize (bool value)
	Sets the random load balancing for projection flag. More...

static void	set_refine (bool value)
	Sets the default adaptive refinement flag. More...

static void	set_special_level (int value)
	Existing functions are unaffected. More...

static void	set_tensor_type (const TensorType &t)
	Sets the default tensor type. More...

static void	set_thresh (double value)
	Sets the default threshold. More...

static void	set_truncate_mode (int value)
	Sets the default truncation mode. More...

static void	set_truncate_on_project (bool value)
	Sets the default truncate on project flag. More...

Static Private Member Functions
static Tensor< double >	make_default_cell ()

static Tensor< double >	make_default_cell_width ()

static void	recompute_cell_info ()

Static Private Attributes
static bool	apply_randomize = false
	If true use randomization for load balancing in apply integral operator. More...

static bool	autorefine = true
	Whether to autorefine in multiplication, etc. More...

static BoundaryConditions< NDIM >	bc = BoundaryConditions<NDIM>(BC_FREE)
	Default boundary conditions. More...

static Tensor< double >	cell = FunctionDefaults<NDIM>::make_default_cell()
	cell[NDIM][2] Simulation cell, cell(0,0)=xlo, cell(0,1)=xhi, ... More...

static double	cell_min_width = 1.
	Size of smallest dimension. More...

static double	cell_volume = 1.
	Volume of simulation cell. More...

static Tensor< double >	cell_width = FunctionDefaults<NDIM>::make_default_cell_width()
	Width of simulation cell in each dimension. More...

static bool	debug = false
	Controls output of debug info. More...

static int	initial_level = 2
	Initial level for fine scale projection. More...

static int	k = 6
	Wavelet order. More...

static int	max_refine_level = 30
	Level at which to stop refinement. More...

static std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > >	pmap
	Default mapping of keys to processes. More...

static bool	project_randomize = false
	If true use randomization for load balancing in project/refine. More...

static Tensor< double >	rcell_width = FunctionDefaults<NDIM>::make_default_cell_width()
	Reciprocal of width. More...

static bool	refine = true
	Whether to refine new functions. More...

static int	special_level = 3
	Minimum level for fine scale projection of special boxes. More...

static double	thresh = 1e-4
	Truncation threshold. More...

static int	truncate_mode = 0
	Truncation method. More...

static bool	truncate_on_project = true
	If true initial projection inserts at n-1 not n. More...

static TensorType	tt = TT_FULL
	structure of the tensor in FunctionNode More...

Detailed Description

template<std::size_t NDIM>
class madness::FunctionDefaults< NDIM >

FunctionDefaults holds default paramaters as static class members.

Declared and initialized in mra.cc and/or funcimpl::initialize.

Currently all functions of the same dimension share the same cell dimensions since they are stored inside FunctionDefaults ... if you change the cell dimensions all functions of that dimension are affected.

N.B. Ultimately, we may need to make these defaults specific to each world, as should be all global state.

Member Function Documentation

◆ get_apply_randomize()

template<std::size_t NDIM>

static bool madness::FunctionDefaults< NDIM >::get_apply_randomize ( )

inlinestatic

Gets the random load balancing for integral operators flag.

References madness::FunctionDefaults< NDIM >::apply_randomize.

Referenced by madness::FunctionImpl< T, NDIM >::apply(), and madness::FunctionImpl< T, NDIM >::apply_source_driven().

◆ get_autorefine()

template<std::size_t NDIM>

static bool madness::FunctionDefaults< NDIM >::get_autorefine ( )

inlinestatic

Gets the default adaptive autorefinement flag.

References madness::FunctionDefaults< NDIM >::autorefine.

◆ get_bc()

template<std::size_t NDIM>

static const BoundaryConditions<NDIM>& madness::FunctionDefaults< NDIM >::get_bc ( )

inlinestatic

Returns the default boundary conditions.

References madness::FunctionDefaults< NDIM >::bc.

Referenced by MolecularNuclearPotentialFunctor2::MolecularNuclearPotentialFunctor2(), madness::Specialbox_op< T, NDIM >::check_special_points(), laplacian(), madness::ElectronCuspyBox_op< T, NDIM >::operator()(), madness::Leaf_op< T, NDIM, opT, specialboxT >::post_screening(), and madness::FunctionImpl< T, NDIM >::project_refine_op().

◆ get_cell()

template<std::size_t NDIM>

static const Tensor<double>& madness::FunctionDefaults< NDIM >::get_cell ( )

inlinestatic

Gets the user cell for the simulation.

References madness::FunctionDefaults< NDIM >::cell.

Referenced by madness::Diamagnetic_potential_factor::compute_nabla_R_div_R(), madness::FunctionImpl< T, NDIM >::do_print_grid(), madness::FunctionImpl< T, NDIM >::do_print_plane(), madness::fcube(), madness::randomgrid< NDIM >::get_grid(), iterate(), madness::Solver< T, NDIM >::make_nuclear_potential(), madness::FunctionImpl< T, NDIM >::print_plane_local(), random_gaussian(), madness::FunctionImpl< T, NDIM >::read_grid(), madness::FunctionImpl< T, NDIM >::read_grid2(), save_function(), and madness::sim_to_user().

◆ get_cell_min_width()

template<std::size_t NDIM>

static double madness::FunctionDefaults< NDIM >::get_cell_min_width ( )

inlinestatic

Returns the minimum width of any user cell dimension.

References madness::FunctionDefaults< NDIM >::cell_min_width.

Referenced by dostuff(), main(), madness::smooth< T, NDIM >::make_plots(), madness::Nemo::make_plots(), madness::qm_free_particle_propagator(), madness::qm_free_particle_propagatorPtr(), slymer::Gaussian_Functor::special_level(), and madness::FunctionImpl< T, NDIM >::truncate_tol().

◆ get_cell_volume()

template<std::size_t NDIM>

static double madness::FunctionDefaults< NDIM >::get_cell_volume ( )

inlinestatic

Returns the volume of the user cell.

References madness::FunctionDefaults< NDIM >::cell_volume.

◆ get_cell_width()

template<std::size_t NDIM>

static const Tensor<double>& madness::FunctionDefaults< NDIM >::get_cell_width ( )

inlinestatic

Returns the width of each user cell dimension.

References madness::FunctionDefaults< NDIM >::cell_width.

Referenced by madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), madness::GeneralTwoElectronInterface< T, NDIM >::GeneralTwoElectronInterface(), MolecularNuclearPotentialFunctor2::MolecularNuclearPotentialFunctor2(), madness::SeparatedConvolution< Q, NDIM >::SeparatedConvolution(), madness::Solver< T, NDIM >::Solver(), madness::TwoElectronInterface< T, NDIM >::TwoElectronInterface(), madness::BSHOperatorPtr3D(), madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::SeparatedConvolution< Q, NDIM >::check_cubic(), madness::FunctionImpl< T, NDIM >::do_print_grid(), madness::fcube(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), gradPbarA(), madness::GradSlaterOperator(), madness::Solver< T, NDIM >::initial_guess(), madness::TwoElectronInterface< T, NDIM >::initialize(), madness::SeparatedConvolution< Q, NDIM >::initialize(), madness::trajectory< NDIM >::line_xyz(), madness::SeparatedConvolution< Q, NDIM >::make_coeff_for_operator(), make_grad_operator(), madness::PeriodicBSHOperator3D(), madness::PeriodicBSHOperatorPtr3D(), madness::PeriodicHFExchangeOperator(), madness::plot_plane(), madness::FunctionImpl< T, NDIM >::print_plane_local(), printfunc(), MolecularEntity::read_file(), madness::FunctionImpl< T, NDIM >::read_grid(), madness::FunctionImpl< T, NDIM >::read_grid2(), madness::FunctionDefaults< NDIM >::set_length_scale(), madness::FunctionFunctorInterface< T, NDIM >::set_length_scale(), madness::EigSolver< T, NDIM >::solve(), solve(), test_he_potential(), test_modified(), test_opdir(), test_qm(), test_recursive_application(), testNavierStokes(), and testPeriodicCoulomb3d().

◆ get_debug()

template<std::size_t NDIM>

static bool madness::FunctionDefaults< NDIM >::get_debug ( )

inlinestatic

Gets the default debug flag (is this used anymore?)

References madness::FunctionDefaults< NDIM >::debug.

◆ get_initial_level()

template<std::size_t NDIM>

static int madness::FunctionDefaults< NDIM >::get_initial_level ( )

inlinestatic

Returns the default initial projection level.

References madness::FunctionDefaults< NDIM >::initial_level.

◆ get_k()

template<std::size_t NDIM>

static int madness::FunctionDefaults< NDIM >::get_k ( )

inlinestatic

Returns the default wavelet order.

References madness::FunctionDefaults< NDIM >::k.

Referenced by madness::TwoElectronFactory< T, NDIM >::TwoElectronFactory(), MiniDFT::doit(), gradPbarA(), madness::SCF::load_mos(), Calculation::load_mos(), madness::Solver< T, NDIM >::load_orbitals(), madness::EigSolver< T, NDIM >::make_bsh_operators(), madness::density_mask_operator::operator()(), madness::MolecularEnergy::output_calc_info_schema(), madness::Znemo::read_real_guess(), madness::SCF::save_mos(), madness::Derivative< T, NDIM >::set_ble1(), madness::Derivative< T, NDIM >::set_ble2(), madness::Derivative< T, NDIM >::set_bspline1(), madness::Derivative< T, NDIM >::set_bspline2(), madness::Derivative< T, NDIM >::set_bspline3(), madness::apply_kernel_helper::slater_apply(), solve(), test_adaptive_tree(), test_conversion(), and test_opdir().

◆ get_max_refine_level()

template<std::size_t NDIM>

static int madness::FunctionDefaults< NDIM >::get_max_refine_level ( )

inlinestatic

Gets the default maximum adaptive refinement level.

References madness::FunctionDefaults< NDIM >::max_refine_level.

Referenced by madness::FunctionImpl< T, NDIM >::partial_inner().

◆ get_pmap()

template<std::size_t NDIM>

static std::shared_ptr< WorldDCPmapInterface< Key<NDIM> > >& madness::FunctionDefaults< NDIM >::get_pmap ( )

inlinestatic

Returns the default process map.

References madness::World::get_default(), madness::initialized(), madness::FunctionDefaults< NDIM >::pmap, and madness::FunctionDefaults< NDIM >::set_default_pmap().

Referenced by madness::SCF::make_fock_matrix(), madness::MacroTaskQ::run_all(), and trotter().

◆ get_project_randomize()

template<std::size_t NDIM>

static bool madness::FunctionDefaults< NDIM >::get_project_randomize ( )

inlinestatic

Gets the random load balancing for projection flag.

References madness::FunctionDefaults< NDIM >::project_randomize.

◆ get_rcell_width()

template<std::size_t NDIM>

static const Tensor<double>& madness::FunctionDefaults< NDIM >::get_rcell_width ( )

inlinestatic

Returns the reciprocal of the width of each user cell dimension.

References madness::FunctionDefaults< NDIM >::rcell_width.

Referenced by madness::Derivative< T, NDIM >::do_diff2b(), madness::Derivative< T, NDIM >::do_diff2i(), and madness::user_to_sim().

◆ get_refine()

template<std::size_t NDIM>

static bool madness::FunctionDefaults< NDIM >::get_refine ( )

inlinestatic

Gets the default adaptive refinement flag.

References madness::FunctionDefaults< NDIM >::refine.

◆ get_special_level()

template<std::size_t NDIM>

static int madness::FunctionDefaults< NDIM >::get_special_level ( )

inlinestatic

Returns the default projection level for special boxes.

References madness::FunctionDefaults< NDIM >::special_level.

◆ get_tensor_type()

template<std::size_t NDIM>

static TensorType madness::FunctionDefaults< NDIM >::get_tensor_type ( )

inlinestatic

Returns the default tensor type.

References madness::FunctionDefaults< NDIM >::tt.

◆ get_thresh()

template<std::size_t NDIM>

static const double& madness::FunctionDefaults< NDIM >::get_thresh ( )

inlinestatic

Returns the default threshold.

References madness::FunctionDefaults< NDIM >::thresh.

Referenced by madness::Localizer::Localizer(), madness::TwoElectronFactory< T, NDIM >::TwoElectronFactory(), apply_periodic_bsh(), madness::GTHPseudopotential< Q >::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), madness::MolecularOrbitals< T, NDIM >::compute_center(), madness::CC2::compute_local_coupling(), dnuclear_anchor_test(), MiniDFT::doit(), madness::estimate_area(), madness::smooth< T, NDIM >::get_density_thresh(), GygiPot::GuessPotential(), madness::hartree_product(), madness::TDHF::initialize(), madness::Znemo::iterate(), madness::SCF::load_mos(), Calculation::load_mos(), madness::Solver< T, NDIM >::load_orbitals(), main(), madness::EigSolver< T, NDIM >::make_bsh_operators(), madness::Solver< T, NDIM >::make_bsh_operators(), MiniDFT::make_bsh_operators(), madness::SCF::make_bsh_operators(), MiniDFT::make_coulomb_potential(), madness::PotentialManager::make_nuclear_potential(), madness::Nemo::make_sigma(), madness::MP2::make_Uphi0(), nuclear_anchor_test(), madness::StrongOrthogonalityProjector< T, NDIM >::operator()(), madness::DNuclear< T, NDIM >::operator()(), madness::LowRankFunction< T, NDIM, LDIM >::orthonormalize(), madness::PNO::orthonormalize_cholesky(), madness::MolecularEnergy::output_calc_info_schema(), madness::FunctionImpl< T, NDIM >::partial_inner(), madness::CCPairFunction< T, NDIM >::remove_linearly_dependent_terms(), madness::Znemo::rotate_subspace(), madness::Nemo_complex_Parameters::set_derived_values(), Calculation::set_protocol(), madness::SCF::set_protocol(), madness::smooth< T, NDIM >::smooth_density_from_orbitals(), madness::EigSolver< T, NDIM >::solve(), solve(), test_adaptive_tree(), test_arithmetic(), test_combined_operators(), test_converged_function(), test_coulomb(), test_dnuclear(), madness::test_exchange(), test_exchange(), test_fock(), madness::Diamagnetic_potential_factor::test_harmonic_potential(), test_inner(), test_Kcommutator(), test_kinetic(), madness::Diamagnetic_potential_factor::test_lz_commutator(), test_multiply(), test_multiply_with_f12(), test_nemo(), test_nuclear(), test_partial_inner_3d(), test_partial_inner_6d(), test_projector(), test_Q12_projector(), test_scalar_multiplication(), madness::Diamagnetic_potential_factor::test_scalar_potentials(), test_slater_exchange(), madness::Znemo::test_U_potentials(), madness::Diamagnetic_potential_factor::test_vector_potentials(), test_XCOperator(), madness::PNO::transform_pairs(), and madness::SCF::twoint().

◆ get_truncate_mode()

template<std::size_t NDIM>

static int madness::FunctionDefaults< NDIM >::get_truncate_mode ( )

inlinestatic

Gets the default truncation mode.

References madness::FunctionDefaults< NDIM >::truncate_mode.

◆ get_truncate_on_project()

template<std::size_t NDIM>

static bool madness::FunctionDefaults< NDIM >::get_truncate_on_project ( )

inlinestatic

Gets the default truncate on project flag.

References madness::FunctionDefaults< NDIM >::truncate_on_project.

◆ make_default_cell()

template<std::size_t NDIM>

static Tensor<double> madness::FunctionDefaults< NDIM >::make_default_cell ( )

inlinestaticprivate

References madness::_(), madness::FunctionDefaults< NDIM >::cell, and NDIM.

◆ make_default_cell_width()

template<std::size_t NDIM>

static Tensor<double> madness::FunctionDefaults< NDIM >::make_default_cell_width ( )

inlinestaticprivate

References madness::_(), madness::FunctionDefaults< NDIM >::cell, and NDIM.

◆ print()

template<std::size_t NDIM>

void madness::FunctionDefaults< NDIM >::print

static

References debug, k, NDIM, madness::refine(), thresh, and truncate_mode.

◆ recompute_cell_info()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::recompute_cell_info ( )

inlinestaticprivate

References madness::_(), madness::FunctionDefaults< NDIM >::cell, madness::FunctionDefaults< NDIM >::cell_min_width, madness::FunctionDefaults< NDIM >::cell_volume, madness::FunctionDefaults< NDIM >::cell_width, madness::copy(), madness::BaseTensor::dim(), MADNESS_ASSERT, madness::Tensor< T >::min(), NDIM, madness::BaseTensor::ndim(), madness::Tensor< T >::product(), and madness::FunctionDefaults< NDIM >::rcell_width.

Referenced by madness::FunctionDefaults< NDIM >::set_cell(), and madness::FunctionDefaults< NDIM >::set_cubic_cell().

◆ redistribute()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::redistribute	(	World &	world,
		const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > &	newpmap
	)

inlinestatic

Sets the default process map and redistributes all functions using the old map.

References madness::FunctionDefaults< NDIM >::pmap.

Referenced by madness::SCF::initial_guess(), madness::SCF::initial_load_bal(), initial_loadbal(), iterate(), madness::load_balance(), EmbeddedDirichlet::load_balance(), load_balance(), madness::SCF::loadbal(), loadbal(), main(), preloadbal(), run(), and test().

◆ set_apply_randomize()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_apply_randomize ( bool value )

inlinestatic

Sets the random load balancing for integral operators flag.

References madness::FunctionDefaults< NDIM >::apply_randomize.

Referenced by doit(), main(), Calculation::set_protocol(), madness::SCF::set_protocol(), test2(), and test_coulomb().

◆ set_autorefine()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_autorefine ( bool value )

inlinestatic

Sets the default adaptive autorefinement flag.

Existing functions are unaffected

References madness::FunctionDefaults< NDIM >::autorefine.

Referenced by doit(), main(), moments(), Calculation::set_protocol(), madness::SCF::set_protocol(), test2(), test_bsh(), test_hf_be(), test_hf_he(), test_math(), test_opdir(), test_proj(), test_unaryop(), and testgradG().

◆ set_bc()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_bc ( const BoundaryConditions< NDIM > & value )

inlinestatic

Sets the default boundary conditions.

References madness::FunctionDefaults< NDIM >::bc.

Referenced by madness::Solver< T, NDIM >::Solver(), laplacian(), main(), test(), test_gaussian_num_coeffs(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), and testNavierStokes().

◆ set_cell()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_cell ( const Tensor< double > & value )

inlinestatic

Gets the user cell for the simulation.

Existing functions are probably rendered useless

References madness::FunctionDefaults< NDIM >::cell, madness::copy(), and madness::FunctionDefaults< NDIM >::recompute_cell_info().

Referenced by doit(), Plotter::doplot1(), test_add(), test_basic(), test_cross(), test_inner(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_opdir(), test_rot(), test_transform(), and testgradG().

◆ set_cubic_cell()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_cubic_cell	(	double	lo,
		double	hi
	)

inlinestatic

Sets the user cell to be cubic with each dimension having range [lo,hi].

Existing functions are probably rendered useless

References madness::_(), madness::FunctionDefaults< NDIM >::cell, lo, and madness::FunctionDefaults< NDIM >::recompute_cell_info().

Referenced by Calculation::Calculation(), MiniDFT::MiniDFT(), madness::SCF::SCF(), madness::Znemo::Znemo(), doit(), madness::Solver< T, NDIM >::init(), initialize(), main(), madness::InitParameters::read(), madness::InitParameters::readnw(), run(), madness::SCF::set_protocol(), test(), test2(), madness::smooth< T, NDIM >::test_1d(), test_apply_push_1d(), test_bsh(), test_chin_chen(), test_combined_operators(), test_conv(), test_coulomb(), test_diff(), test_dnuclear(), madness::test_exchange(), test_exchange(), test_gaussian_num_coeffs(), test_he(), test_he_potential(), test_hf_be(), test_hf_h2(), test_hf_he(), test_hydro(), test_io(), test_kinetic(), test_math(), test_nuclear(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), test_op(), test_per(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_plot(), test_proj(), test_qm(), test_trotter(), test_unaryop(), test_xc2(), test_XCOperator(), testNavierStokes(), and testPeriodicCoulomb3d().

◆ set_debug()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_debug ( bool value )

inlinestatic

Sets the default debug flag (is this used anymore?)

Not sure if this does anything useful

References madness::FunctionDefaults< NDIM >::debug.

◆ set_default_pmap()

template<std::size_t NDIM>

void madness::FunctionDefaults< NDIM >::set_default_pmap ( World & world )

static

Sets the default process map.

Referenced by madness::FunctionDefaults< NDIM >::get_pmap(), and madness::MacroTaskQ::set_pmap().

◆ set_defaults()

template<std::size_t NDIM>

void madness::FunctionDefaults< NDIM >::set_defaults ( World & world )

static

Used to set defaults to k=7, thresh=1-5, for a unit cube [0,1].

References madness::BC_FREE, debug, e(), k, madness::refine(), thresh, truncate_mode, and madness::TT_FULL.

Referenced by initialize(), main(), and madness::startup().

◆ set_initial_level()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_initial_level ( int value )

inlinestatic

Sets the default initial projection level.

Existing functions are unaffected

References madness::FunctionDefaults< NDIM >::initial_level, MADNESS_ASSERT, and madness::MAXLEVEL.

Referenced by madness::CC2::CC2(), EmbeddedDirichlet::EmbeddedDirichlet(), madness::Znemo::Znemo(), doit(), initialize(), main(), Calculation::set_protocol(), madness::SCF::set_protocol(), test(), test2(), test_add(), test_apply_push_1d(), test_basic(), test_bsh(), test_coulomb(), test_cross(), test_diff(), test_he(), test_hf_be(), test_hf_h2(), test_hf_he(), test_inner(), test_io(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_op(), test_opdir(), test_plot(), test_proj(), test_qm(), test_rot(), test_transform(), and testgradG().

◆ set_k()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_k ( int value )

inlinestatic

Sets the default wavelet order.

Existing functions are unaffacted.

References madness::FunctionDefaults< NDIM >::k, MADNESS_ASSERT, and madness::MAXK.

Referenced by madness::CC2::CC2(), MiniDFT::MiniDFT(), madness::Znemo::Znemo(), MiniDFT::doit(), doit(), dostuff(), madness::Solver< T, NDIM >::init(), initialize(), load_function(), main(), madness::main(), GroundStateCalculation::read(), madness::InitParameters::read(), madness::InitParameters::readnw(), madness::Solver< T, NDIM >::reproject(), run(), Calculation::set_protocol(), madness::SCF::set_protocol(), test(), test2(), madness::smooth< T, NDIM >::test_1d(), test_add(), test_apply_push_1d(), test_basic(), test_bsh(), test_chin_chen(), test_combined_operators(), test_coulomb(), test_cross(), test_diff(), test_gaussian_num_coeffs(), test_he(), test_he_potential(), test_hf_be(), test_hf_h2(), test_hf_he(), test_hydro(), test_inner(), test_io(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), test_op(), test_opdir(), test_per(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_plot(), test_proj(), test_qm(), test_rot(), test_transform(), test_trotter(), test_unaryop(), test_xc2(), testgradG(), testNavierStokes(), and testPeriodicCoulomb3d().

◆ set_length_scale()

template<std::size_t NDIM>

static int madness::FunctionDefaults< NDIM >::set_length_scale	(	const double	lo,
		const size_t	k = `get_k()`
	)

inlinestatic

adapt the special level to resolve the smallest length scale

References madness::FunctionDefaults< NDIM >::get_cell_width(), madness::FunctionDefaults< NDIM >::k, lo, madness::Tensor< T >::max(), and madness::FunctionDefaults< NDIM >::special_level.

Referenced by madness::BasisFunctions::SolidHarmonicGaussian::special_level().

◆ set_max_refine_level()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_max_refine_level ( int value )

inlinestatic

Sets the default maximum adaptive refinement level.

Existing functions are unaffected

References madness::FunctionDefaults< NDIM >::initial_level, MADNESS_ASSERT, madness::FunctionDefaults< NDIM >::max_refine_level, madness::MAXLEVEL, and madness::FunctionDefaults< NDIM >::special_level.

Referenced by main().

◆ set_pmap()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_pmap ( const std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > & value )

inlinestatic

Sets the default process map (does not redistribute existing functions)

Existing functions are probably rendered useless

References madness::FunctionDefaults< NDIM >::pmap.

Referenced by doit(), loadbal(), main(), madness::SCF::make_fock_matrix(), madness::MacroTaskQ::run_all(), test2(), and trotter().

◆ set_project_randomize()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_project_randomize ( bool value )

inlinestatic

Sets the random load balancing for projection flag.

References madness::FunctionDefaults< NDIM >::project_randomize.

Referenced by main(), Calculation::set_protocol(), madness::SCF::set_protocol(), and test2().

◆ set_refine()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_refine ( bool value )

inlinestatic

Sets the default adaptive refinement flag.

Existing functions are unaffected

References madness::FunctionDefaults< NDIM >::refine.

Referenced by madness::Znemo::Znemo(), doit(), initialize(), main(), Calculation::set_protocol(), madness::SCF::set_protocol(), test(), test_add(), test_apply_push_1d(), test_basic(), test_bsh(), test_coulomb(), test_cross(), test_diff(), test_he(), test_hf_be(), test_hf_h2(), test_hf_he(), test_inner(), test_io(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_op(), test_opdir(), test_plot(), test_proj(), test_qm(), test_rot(), test_transform(), and testgradG().

◆ set_special_level()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_special_level ( int value )

inlinestatic

Existing functions are unaffected.

References MADNESS_ASSERT, madness::FunctionDefaults< NDIM >::max_refine_level, madness::MAXLEVEL, and madness::FunctionDefaults< NDIM >::special_level.

Referenced by madness::CC2::CC2().

◆ set_tensor_type()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_tensor_type ( const TensorType & t )

inlinestatic

Sets the default tensor type.

References madness::FunctionDefaults< NDIM >::tt, and madness::TT_FULL.

Referenced by main(), test_hartree_product(), test_partial_inner(), test_projector(), test_Q12_projector(), and test_vector_composite().

◆ set_thresh()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_thresh ( double value )

inlinestatic

Sets the default threshold.

Existing functions are unaffected

References madness::FunctionDefaults< NDIM >::thresh.

Referenced by madness::CC2::CC2(), MiniDFT::MiniDFT(), madness::Znemo::Znemo(), MiniDFT::doit(), doit(), dostuff(), madness::Solver< T, NDIM >::init(), initialize(), load_function(), main(), madness::Nemo::make_sigma(), madness::StrongOrthogonalityProjector< T, NDIM >::operator()(), madness::Solver< T, NDIM >::reproject(), run(), Calculation::set_protocol(), madness::SCF::set_protocol(), test(), test2(), madness::smooth< T, NDIM >::test_1d(), test_add(), test_apply_push_1d(), test_basic(), test_bsh(), test_chin_chen(), test_combined_operators(), test_coulomb(), test_cross(), test_diff(), test_dnuclear(), madness::test_exchange(), test_exchange(), test_fock(), test_gaussian_num_coeffs(), test_he(), test_he_potential(), test_hf_be(), test_hf_h2(), test_hf_he(), test_hydro(), test_inner(), test_io(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_nemo(), test_nuclear(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), test_op(), test_opdir(), test_partial_inner(), test_per(), test_periodic(), test_periodic1(), test_periodic2(), test_periodic_bsh(), test_plot(), test_proj(), test_qm(), test_rot(), test_tight_diffuse(), test_transform(), test_trotter(), test_unaryop(), test_xc2(), test_XCOperator(), testgradG(), testNavierStokes(), testPeriodicCoulomb3d(), and madness::Nemo::value().

◆ set_truncate_mode()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_truncate_mode ( int value )

inlinestatic

Sets the default truncation mode.

Existing functions are unaffected

References MADNESS_ASSERT, and madness::FunctionDefaults< NDIM >::truncate_mode.

Referenced by madness::CC2::CC2(), MiniDFT::MiniDFT(), madness::MP2::MP2(), madness::SCF::SCF(), madness::Znemo::Znemo(), doit(), initialize(), main(), run(), Calculation::set_protocol(), test(), test2(), test_add(), test_basic(), test_bsh(), test_coulomb(), test_cross(), test_diff(), test_he(), test_hf_be(), test_hf_h2(), test_hf_he(), test_inner(), test_io(), test_math(), test_matrix_mul_sparse(), test_multi_to_multi_op(), test_op(), test_opdir(), test_per(), test_proj(), test_qm(), test_rot(), test_transform(), and testgradG().

◆ set_truncate_on_project()

template<std::size_t NDIM>

static void madness::FunctionDefaults< NDIM >::set_truncate_on_project ( bool value )

inlinestatic

Sets the default truncate on project flag.

Existing functions are unaffected

References madness::FunctionDefaults< NDIM >::truncate_on_project.

Referenced by doit(), main(), test(), test2(), test_bsh(), test_opdir(), test_per(), test_proj(), and testgradG().

Member Data Documentation

◆ apply_randomize

template<std::size_t NDIM>

bool madness::FunctionDefaults< NDIM >::apply_randomize = false

staticprivate

If true use randomization for load balancing in apply integral operator.

Referenced by madness::FunctionDefaults< NDIM >::get_apply_randomize(), and madness::FunctionDefaults< NDIM >::set_apply_randomize().

◆ autorefine

template<std::size_t NDIM>

bool madness::FunctionDefaults< NDIM >::autorefine = true

staticprivate

Whether to autorefine in multiplication, etc.

Referenced by madness::FunctionDefaults< NDIM >::get_autorefine(), and madness::FunctionDefaults< NDIM >::set_autorefine().

◆ bc

template<std::size_t NDIM>

BoundaryConditions< NDIM > madness::FunctionDefaults< NDIM >::bc = BoundaryConditions<NDIM>(BC_FREE)

staticprivate

Default boundary conditions.

Referenced by madness::FunctionDefaults< NDIM >::get_bc(), and madness::FunctionDefaults< NDIM >::set_bc().

◆ cell

template<std::size_t NDIM>

Tensor< double > madness::FunctionDefaults< NDIM >::cell = FunctionDefaults<NDIM>::make_default_cell()

staticprivate

cell[NDIM][2] Simulation cell, cell(0,0)=xlo, cell(0,1)=xhi, ...

Referenced by madness::FunctionDefaults< NDIM >::get_cell(), madness::FunctionDefaults< NDIM >::make_default_cell(), madness::FunctionDefaults< NDIM >::make_default_cell_width(), madness::FunctionDefaults< NDIM >::recompute_cell_info(), madness::FunctionDefaults< NDIM >::set_cell(), and madness::FunctionDefaults< NDIM >::set_cubic_cell().

◆ cell_min_width

template<std::size_t NDIM>

double madness::FunctionDefaults< NDIM >::cell_min_width = 1.

staticprivate

Size of smallest dimension.

Referenced by madness::FunctionDefaults< NDIM >::get_cell_min_width(), and madness::FunctionDefaults< NDIM >::recompute_cell_info().

◆ cell_volume

template<std::size_t NDIM>

double madness::FunctionDefaults< NDIM >::cell_volume = 1.

staticprivate

Volume of simulation cell.

Referenced by madness::FunctionDefaults< NDIM >::get_cell_volume(), and madness::FunctionDefaults< NDIM >::recompute_cell_info().

◆ cell_width

template<std::size_t NDIM>

Tensor< double > madness::FunctionDefaults< NDIM >::cell_width = FunctionDefaults<NDIM>::make_default_cell_width()

staticprivate

Width of simulation cell in each dimension.

Referenced by madness::FunctionDefaults< NDIM >::get_cell_width(), and madness::FunctionDefaults< NDIM >::recompute_cell_info().

◆ debug

template<std::size_t NDIM>

bool madness::FunctionDefaults< NDIM >::debug = false

staticprivate

Controls output of debug info.

Referenced by madness::FunctionDefaults< NDIM >::get_debug(), and madness::FunctionDefaults< NDIM >::set_debug().

◆ initial_level

template<std::size_t NDIM>

int madness::FunctionDefaults< NDIM >::initial_level = 2

staticprivate

Initial level for fine scale projection.

Referenced by madness::FunctionDefaults< NDIM >::get_initial_level(), madness::FunctionDefaults< NDIM >::set_initial_level(), and madness::FunctionDefaults< NDIM >::set_max_refine_level().

◆ k

template<std::size_t NDIM>

int madness::FunctionDefaults< NDIM >::k = 6

staticprivate

Wavelet order.

Referenced by madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::set_k(), and madness::FunctionDefaults< NDIM >::set_length_scale().

◆ max_refine_level

template<std::size_t NDIM>

int madness::FunctionDefaults< NDIM >::max_refine_level = 30

staticprivate

Level at which to stop refinement.

Referenced by madness::FunctionDefaults< NDIM >::get_max_refine_level(), madness::FunctionDefaults< NDIM >::set_max_refine_level(), and madness::FunctionDefaults< NDIM >::set_special_level().

◆ pmap

template<std::size_t NDIM>

std::shared_ptr< WorldDCPmapInterface< Key< NDIM > > > madness::FunctionDefaults< NDIM >::pmap

staticprivate

Default mapping of keys to processes.

Referenced by madness::FunctionDefaults< NDIM >::get_pmap(), madness::FunctionDefaults< NDIM >::redistribute(), and madness::FunctionDefaults< NDIM >::set_pmap().

◆ project_randomize

template<std::size_t NDIM>

bool madness::FunctionDefaults< NDIM >::project_randomize = false

staticprivate

If true use randomization for load balancing in project/refine.

Referenced by madness::FunctionDefaults< NDIM >::get_project_randomize(), and madness::FunctionDefaults< NDIM >::set_project_randomize().

◆ rcell_width

template<std::size_t NDIM>

Tensor< double > madness::FunctionDefaults< NDIM >::rcell_width = FunctionDefaults<NDIM>::make_default_cell_width()

staticprivate

Reciprocal of width.

Referenced by madness::FunctionDefaults< NDIM >::get_rcell_width(), and madness::FunctionDefaults< NDIM >::recompute_cell_info().

◆ refine

template<std::size_t NDIM>

bool madness::FunctionDefaults< NDIM >::refine = true

staticprivate

Whether to refine new functions.

Referenced by madness::FunctionDefaults< NDIM >::get_refine(), and madness::FunctionDefaults< NDIM >::set_refine().

◆ special_level

template<std::size_t NDIM>

int madness::FunctionDefaults< NDIM >::special_level = 3

staticprivate

Minimum level for fine scale projection of special boxes.

Referenced by madness::FunctionDefaults< NDIM >::get_special_level(), madness::FunctionDefaults< NDIM >::set_length_scale(), madness::FunctionDefaults< NDIM >::set_max_refine_level(), and madness::FunctionDefaults< NDIM >::set_special_level().

◆ thresh

template<std::size_t NDIM>

double madness::FunctionDefaults< NDIM >::thresh = 1e-4

staticprivate

Truncation threshold.

Referenced by madness::FunctionDefaults< NDIM >::get_thresh(), and madness::FunctionDefaults< NDIM >::set_thresh().

◆ truncate_mode

template<std::size_t NDIM>

int madness::FunctionDefaults< NDIM >::truncate_mode = 0

staticprivate

Truncation method.

Referenced by madness::FunctionDefaults< NDIM >::get_truncate_mode(), and madness::FunctionDefaults< NDIM >::set_truncate_mode().

◆ truncate_on_project

template<std::size_t NDIM>

bool madness::FunctionDefaults< NDIM >::truncate_on_project = true

staticprivate

If true initial projection inserts at n-1 not n.

Referenced by madness::FunctionDefaults< NDIM >::get_truncate_on_project(), and madness::FunctionDefaults< NDIM >::set_truncate_on_project().

◆ tt

template<std::size_t NDIM>

TensorType madness::FunctionDefaults< NDIM >::tt = TT_FULL

staticprivate

structure of the tensor in FunctionNode

Referenced by madness::FunctionDefaults< NDIM >::get_tensor_type(), and madness::FunctionDefaults< NDIM >::set_tensor_type().

The documentation for this class was generated from the following files:

Static Public Member Functions

Static Private Member Functions

Static Private Attributes

Detailed Description

template<std::size_t NDIM> class madness::FunctionDefaults< NDIM >

Member Function Documentation

◆ get_apply_randomize()

◆ get_autorefine()

◆ get_bc()

◆ get_cell()

◆ get_cell_min_width()

◆ get_cell_volume()

◆ get_cell_width()

◆ get_debug()

◆ get_initial_level()

◆ get_k()

◆ get_max_refine_level()

◆ get_pmap()

◆ get_project_randomize()

◆ get_rcell_width()

◆ get_refine()

◆ get_special_level()

◆ get_tensor_type()

◆ get_thresh()

◆ get_truncate_mode()

◆ get_truncate_on_project()

◆ make_default_cell()

◆ make_default_cell_width()

◆ print()

◆ recompute_cell_info()

◆ redistribute()

◆ set_apply_randomize()

◆ set_autorefine()

◆ set_bc()

◆ set_cell()

◆ set_cubic_cell()

◆ set_debug()

◆ set_default_pmap()

◆ set_defaults()

◆ set_initial_level()

◆ set_k()

◆ set_length_scale()

◆ set_max_refine_level()

◆ set_pmap()

◆ set_project_randomize()

◆ set_refine()

◆ set_special_level()

◆ set_tensor_type()

◆ set_thresh()

◆ set_truncate_mode()

◆ set_truncate_on_project()

Member Data Documentation

◆ apply_randomize

◆ autorefine

◆ bc

◆ cell

◆ cell_min_width

◆ cell_volume

◆ cell_width

◆ debug

◆ initial_level

◆ k

◆ max_refine_level

◆ pmap

◆ project_randomize

◆ rcell_width

◆ refine

◆ special_level

◆ thresh

◆ truncate_mode

◆ truncate_on_project

◆ tt

template<std::size_t NDIM>
class madness::FunctionDefaults< NDIM >