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

#include <funcdefaults.h>

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

static const Tensor< double > &	get_rcell_width ()
	Returns the reciprocal of the width of each user cell dimension. 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 std::shared_ptr < WorldDCPmapInterface< Key < NDIM > > > &	get_pmap ()
	Returns the default process map. 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	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...

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

template<std::size_t NDIM>

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

inlinestatic

Gets the random load balancing for integral operators flag.

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

template<std::size_t NDIM>

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

inlinestatic

Gets the default adaptive autorefinement flag.

template<std::size_t NDIM>

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

inlinestatic

Returns the default boundary conditions.

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

template<std::size_t NDIM>

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

inlinestatic

Gets the user cell for the simulation.

Referenced by madness::FunctionImpl< T, NDIM >::do_print_grid(), madness::FunctionImpl< T, NDIM >::do_print_plane(), madness::fcube(), madness::Solver< T, NDIM >::make_nuclear_potential(), madness::FunctionImpl< T, NDIM >::print_plane_local(), random_gaussian(), madness::FunctionImpl< Q, NDIM >::read_grid(), madness::FunctionImpl< Q, NDIM >::read_grid2(), save_function(), madness::Solver< T, NDIM >::solve(), and vtk_output().

template<std::size_t NDIM>

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

inlinestatic

Returns the minimum width of any user cell dimension.

Referenced by madness::qm_free_particle_propagator(), madness::qm_free_particle_propagatorPtr(), and madness::FunctionImpl< T, NDIM >::truncate_tol().

template<std::size_t NDIM>

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

inlinestatic

Returns the volume of the user cell.

template<std::size_t NDIM>

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

inlinestatic

Returns the width of each user cell dimension.

Referenced by madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), madness::FunctionImpl< T, NDIM >::do_print_grid(), draw_plane(), madness::fcube(), madness::Solver< T, NDIM >::initial_guess(), madness::TwoElectronInterface< double, 6 >::initialize(), madness::trajectory< NDIM >::line_xyz(), madness::plot_plane(), madness::FunctionImpl< T, NDIM >::print_plane_local(), MolecularEntity::read_file(), madness::FunctionImpl< Q, NDIM >::read_grid(), madness::FunctionImpl< Q, NDIM >::read_grid2(), madness::SeparatedConvolution< T, NDIM >::SeparatedConvolution(), madness::EigSolver< T, NDIM >::solve(), solve(), madness::Solver< T, NDIM >::Solver(), test_modified(), test_recursive_application(), testNavierStokes(), and madness::TwoElectronInterface< double, 6 >::TwoElectronInterface().

template<std::size_t NDIM>

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

inlinestatic

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

template<std::size_t NDIM>

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

inlinestatic

Returns the default initial projection level.

template<std::size_t NDIM>

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

inlinestatic

Returns the default wavelet order.

Referenced by madness::HartreeFock< T, NDIM >::calculate_coulomb_energy(), madness::HartreeFock< T, NDIM >::calculate_exchange_energy(), madness::DFTCoulombOp< T, NDIM >::DFTCoulombOp(), madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), madness::Solver< T, NDIM >::load_orbitals(), madness::EigSolver< T, NDIM >::make_bsh_operators(), madness::HartreeFockExchangeOp< T, NDIM >::op_o(), madness::HartreeFockCoulombOp< T, NDIM >::op_r(), madness::EigSolver< T, NDIM >::solve(), solve(), test_adaptive_tree(), and madness::TwoElectronFactory::TwoElectronFactory().

template<std::size_t NDIM>

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

inlinestatic

Gets the default maximum adaptive refinement level.

template<std::size_t NDIM>

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

inlinestatic

Returns the default process map.

Referenced by trotter().

template<std::size_t NDIM>

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

inlinestatic

Gets the random load balancing for projection flag.

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.

template<std::size_t NDIM>

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

inlinestatic

Gets the default adaptive refinement flag.

template<std::size_t NDIM>

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

inlinestatic

Returns the default tensor type.

template<std::size_t NDIM>

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

inlinestatic

Returns the default threshold.

Referenced by SCF::apply_hf_exchange(), madness::GTHPseudopotential< double >::apply_potential(), madness::GTHPseudopotential< double >::apply_potential_simple(), madness::hartree_product(), iterate(), madness::Solver< T, NDIM >::load_orbitals(), main(), madness::EigSolver< T, NDIM >::make_bsh_operators(), madness::Solver< T, NDIM >::make_bsh_operators(), madness::PotentialManager::make_nuclear_potential(), madness::StrongOrthogonalityProjector< double, 3 >::operator()(), madness::SCF::set_protocol(), madness::TDA::setup(), madness::EigSolver< T, NDIM >::solve(), solve(), test_adaptive_tree(), testbsh(), madness::TwoElectronFactory::TwoElectronFactory(), and SCF::twoint().

template<std::size_t NDIM>

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

inlinestatic

Gets the default truncation mode.

template<std::size_t NDIM>

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

inlinestatic

Gets the default truncate on project flag.

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.

Referenced by initial_loadbal(), iterate(), madness::load_balance(), load_balance(), loadbal(), main(), preloadbal(), projectL(), and test().

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.

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

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

Referenced by doit(), main(), moments(), set_protocol(), and madness::SCF::set_protocol().

template<std::size_t NDIM>

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

inlinestatic

Sets the default boundary conditions.

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

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::copy().

Referenced by doit(), and main().

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

Referenced by doit(), madness::Solver< T, NDIM >::init(), main(), set_protocol(), madness::SCF::set_protocol(), test_gaussian_num_coeffs(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), test_wannier(), and testNavierStokes().

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

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, NDIM, thresh, and madness::TT_FULL.

Referenced by madness::startup().

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

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

template<std::size_t NDIM>

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

inlinestatic

Sets the default wavelet order.

Existing functions are unaffacted.

Referenced by doit(), madness::Solver< T, NDIM >::init(), load_function(), main(), madness::Solver< T, NDIM >::reproject(), set_protocol(), madness::SCF::set_protocol(), test_gaussian_num_coeffs(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), test_wannier(), and testNavierStokes().

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

Referenced by main().

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

Referenced by doit(), loadbal(), main(), and trotter().

template<std::size_t NDIM>

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

inlinestatic

Sets the random load balancing for projection flag.

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

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

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

template<std::size_t NDIM>

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

inlinestatic

Sets the default tensor type.

References madness::TT_FULL.

Referenced by main().

template<std::size_t NDIM>

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

inlinestatic

Sets the default threshold.

Existing functions are unaffected

Referenced by doit(), madness::Solver< T, NDIM >::init(), load_function(), main(), madness::StrongOrthogonalityProjector< double, 3 >::operator()(), projectPsi(), madness::Solver< T, NDIM >::reproject(), set_protocol(), madness::SCF::set_protocol(), test_gaussian_num_coeffs(), test_nuclear_energy(), test_nuclear_potential(), test_nuclear_potential2(), test_nuclear_potential3(), test_nuclear_potential_big_unit_cell(), test_wannier(), and testNavierStokes().

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

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

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

Referenced by doit(), and main().

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

Static Public Member Functions

Detailed Description

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

Member Function Documentation

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