testpercoul.cc File Reference

#include <madness/mra/mra.h>
#include <madness/mra/mw.h>
#include <madness/mra/operator.h>
#include <madness/chem/potentialmanager.h>

Include dependency graph for testpercoul.cc:

Functions
template<typename T, std::size_t NDIM>
void	filter_moments_inplace (madness::Function< T, NDIM > &f, const int k, const bool fence=true)
	Filter the moments of a function.
static double	gdiffuse_000_func3d (const madness::coord_3d &r)
	diffuse gaussian (a=1) at 0,0,0
static double	gdiffuse_001_func3d (const madness::coord_3d &r)
	diffuse gaussian (a=1) at 0,0,1
static double	gdiffuse_00m1_func3d (const madness::coord_3d &r)
	diffuse gaussian (a=1) at 0,0,-1
static double	gtight_000_func3d (const madness::coord_3d &r)
	tight gaussian (a=1e4) at 0,0,0
static double	gtight_00m1_func3d (const madness::coord_3d &r)
	tight gaussian (a=1e4) at 0,0,-1
template<std::size_t Axis, std::size_t K = 1>
static double	kth_moment_func3d (const madness::coord_3d &r)
	K-th moment function along Axis, w.r.t to the center of the cell
int	main (int argc, char **argv)
static double	r2_func3d (const madness::coord_3d &r)
	spheropole (spherical second moment) function w.r.t the center of the cell
static double	unit_func3d (const madness::coord_3d &r)
	unit-normalized constant

Variables
const int	L = 18
const int	Lx = L
const int	Ly = L
const int	Lz = L

Function Documentation

filter_moments_inplace()

template<typename T, std::size_t NDIM>

void filter_moments_inplace	(	madness::Function< T, NDIM > &	f,
		const int	k,
		const bool	fence = true )

Filter the moments of a function.

Parameters

[in,out]	f	on entry: a function to filter; on exit: function with Cartesian moments up to (and including) order k zeroed out
[in]	k	the maximum order of Cartesian moments to zero out
[in]	fence	if true, synchronize the function's world after filtering (default: true); since this is an in-place operation, only set fence=false when you know there are no pending readers of f

References f, k, MADNESS_EXCEPTION, and NDIM.

gdiffuse_000_func3d()

double gdiffuse_000_func3d ( const madness::coord_3d & r )

static

diffuse gaussian (a=1) at 0,0,0

References pow().

Referenced by main().

gdiffuse_001_func3d()

double gdiffuse_001_func3d ( const madness::coord_3d & r )

static

diffuse gaussian (a=1) at 0,0,1

References pow().

Referenced by main().

gdiffuse_00m1_func3d()

double gdiffuse_00m1_func3d ( const madness::coord_3d & r )

static

diffuse gaussian (a=1) at 0,0,-1

References pow().

Referenced by main().

gtight_000_func3d()

double gtight_000_func3d ( const madness::coord_3d & r )

static

tight gaussian (a=1e4) at 0,0,0

References pow().

Referenced by main().

gtight_00m1_func3d()

double gtight_00m1_func3d ( const madness::coord_3d & r )

static

tight gaussian (a=1e4) at 0,0,-1

References pow().

Referenced by main().

kth_moment_func3d()

template<std::size_t Axis, std::size_t K = 1>

double kth_moment_func3d ( const madness::coord_3d & r )

static

K-th moment function along Axis, w.r.t to the center of the cell

References madness::FunctionDefaults< NDIM >::get_cell(), MADNESS_ASSERT, and pow().

Referenced by main().

main()

int main	(	int	argc,
		char **	argv )

References std::abs(), apply(), madness::BC_FREE, madness::BC_PERIODIC, madness::BoxSurfaceDisplacementRange< NDIM >::begin(), check(), copy(), madness::CoulombOperator(), cpu_time(), d, e(), madness::BoxSurfaceDisplacementRange< NDIM >::end(), error(), f, madness::FunctionFactory< T, NDIM >::f(), madness::finalize(), madness::FunctionDefaults< NDIM >::bc, madness::FunctionDefaults< NDIM >::cell, madness::FunctionFactory< T, NDIM >::functor(), gdiffuse_000_func3d(), gdiffuse_001_func3d(), gdiffuse_00m1_func3d(), madness::FunctionDefaults< NDIM >::get_bc(), madness::FunctionDefaults< NDIM >::get_cell(), madness::SeparatedConvolution< Q, NDIM >::get_ops(), madness::SeparatedConvolution< Q, NDIM >::get_range(), madness::SeparatedConvolution< Q, NDIM >::get_rank(), gtight_000_func3d(), gtight_00m1_func3d(), Tensor< T >::has_data(), madness::FunctionFactory< T, NDIM >::initial_level(), initialize(), k, kth_moment_func3d(), L, madness::BoundaryConditions< NDIM >::lattice_range(), Lx, Ly, Lz, MADNESS_ASSERT, mu, madness::no_lattice_sum(), madness::no_lattice_sum_range(), madness::SeparatedConvolution< Q, NDIM >::norm(), madness::norm2(), oi, op(), madness::OT_G12, p(), madness::plot_plane(), madness::pop(), print(), madness::r2(), r2_func3d(), madness::Displacements< NDIM >::reset_periodic_axes(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_bc(), madness::FunctionDefaults< NDIM >::set_cell(), madness::SeparatedConvolution< Q, NDIM >::set_domain_periodicity(), madness::FunctionDefaults< NDIM >::set_initial_level(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_refine(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::FunctionFactory< T, NDIM >::special_points(), madness::startup(), Fcwf::truncate(), madness::Function< T, NDIM >::truncate(), madness::FunctionFactory< T, NDIM >::truncate_mode(), madness::FunctionFactory< T, NDIM >::truncate_on_project(), unit(), unit_func3d(), v, and x0.

r2_func3d()

double r2_func3d ( const madness::coord_3d & r )

static

spheropole (spherical second moment) function w.r.t the center of the cell

References madness::FunctionDefaults< NDIM >::get_cell().

Referenced by main().

unit_func3d()

double unit_func3d ( const madness::coord_3d & r )

static

unit-normalized constant

References L.

Referenced by main().

Variable Documentation

L

const int L = 18

Lx

const int Lx = L

Referenced by cell_extent(), and main().

Ly

const int Ly = L

Referenced by cell_extent(), and main().

Lz

const int Lz = L

Referenced by madness::Znemo::compute_potentials(), and main().