testfuns.cc File Reference

#include "testpc.h"
#include "madness/tensor/clapack_fortran.h"
#include "madness/world/madness_exception.h"

Include dependency graph for testfuns.cc:

Functions
double	distancesq (double x, double y, double z, double x0, double y0, double z0)
double	erfaroverr (double a, double r)
double	exact_cosine (double x, double y, double z)
double	exact_dipole (double x, double y, double z)
double	exact_dipoleX (double x, double y, double z)
double	exact_quadrupole (double x, double y, double z)
double	exact_quadrupoleX (double x, double y, double z)
double	exact_spheropole (double x, double y, double z)
double	f_cosine (double x, double y, double z)
double	f_dipole (double x, double y, double z)
double	f_quadrupole (double x, double y, double z)
double	f_spheropole (double x, double y, double z)
std::vector< double >	fit (size_t m, size_t n, const std::vector< double > N, const std::vector< double > &f)
std::vector< double >	linspace (double a, double b, size_t n, bool include_right_endpoint)
double	opposing_field_potential (double x, double y, double z)
double	periodic_sum (double x, double y, double z, double(*f)(double, double, double), const int N=50)
double	periodic_sum_accelerated (double x, double y, double z, double(*f)(double, double, double), const size_t N=9, const size_t p=7)
std::vector< double >	periodic_sum_partial (double x, double y, double z, double(*f)(double, double, double), const int N)
void	set_test_case (int test_case)
std::vector< double >	solve (size_t m, size_t n, const std::vector< double > &M, const std::vector< double > &f)
std::vector< double >	tabulate (double(*f)(double, double, double), std::vector< double > x, std::vector< double > y, std::vector< double > z)

Variables
const double	a = 100.0
const double	b = 200.0
double(*	exact )(double, double, double) = nullptr
double(*	f )(double, double, double) = nullptr
const double	offset = 0.1
const double	wx = 1
const double	wy = 2
const double	wz = 3

Function Documentation

distancesq()

double distancesq	(	double	x,
		double	y,
		double	z,
		double	x0,
		double	y0,
		double	z0 )

References x0.

Referenced by exact_dipoleX(), exact_quadrupoleX(), exact_spheropole(), f_dipole(), f_quadrupole(), and f_spheropole().

erfaroverr()

double erfaroverr	(	double	a,
		double	r )

References a, e(), and pi.

Referenced by exact_dipoleX(), exact_quadrupoleX(), and exact_spheropole().

exact_cosine()

double exact_cosine	(	double	x,
		double	y,
		double	z )

References f_cosine(), L, pi, wx, wy, and wz.

Referenced by set_test_case().

exact_dipole()

double exact_dipole	(	double	x,
		double	y,
		double	z )

References exact_dipoleX(), opposing_field_potential(), and periodic_sum_accelerated().

Referenced by set_test_case().

exact_dipoleX()

double exact_dipoleX	(	double	x,
		double	y,
		double	z )

References b, distancesq(), erfaroverr(), offset, xshift, yshift, and zshift.

Referenced by exact_dipole().

exact_quadrupole()

double exact_quadrupole	(	double	x,
		double	y,
		double	z )

References exact_quadrupoleX(), and periodic_sum_accelerated().

Referenced by set_test_case().

exact_quadrupoleX()

double exact_quadrupoleX	(	double	x,
		double	y,
		double	z )

References b, distancesq(), erfaroverr(), offset, xshift, yshift, and zshift.

Referenced by exact_quadrupole().

exact_spheropole()

double exact_spheropole	(	double	x,
		double	y,
		double	z )

References a, b, distancesq(), erfaroverr(), L, pi, xshift, yshift, and zshift.

Referenced by set_test_case().

f_cosine()

double f_cosine	(	double	x,
		double	y,
		double	z )

References L, pi, wx, wy, wz, xshift, yshift, and zshift.

Referenced by exact_cosine(), and set_test_case().

f_dipole()

double f_dipole	(	double	x,
		double	y,
		double	z )

References b, distancesq(), offset, pi, xshift, yshift, and zshift.

Referenced by set_test_case().

f_quadrupole()

double f_quadrupole	(	double	x,
		double	y,
		double	z )

References b, distancesq(), offset, pi, xshift, yshift, and zshift.

Referenced by set_test_case().

f_spheropole()

double f_spheropole	(	double	x,
		double	y,
		double	z )

References a, b, distancesq(), pi, xshift, yshift, and zshift.

Referenced by set_test_case().

fit()

std::vector< double > fit	(	size_t	m,
		size_t	n,
		const std::vector< double >	N,
		const std::vector< double > &	f )

References f, m, N, pow(), and solve().

Referenced by madness::ExchangeCommutator::apply_KffK_lowrank_three_range(), madness::GFit< T, NDIM >::BSHFit(), madness::BSHOperatorPtr3D(), madness::DiagnosticMatrix< T, NDIM >::build_Gab_bra(), madness::LowRankFunctionFactory< T, NDIM, LDIM >::build_taylor_y(), madness::ExchangeCommutator::compute_lrf_exchange_operator(), madness::GFit< T, NDIM >::CoulombFit(), madness::CubicInterpolationTable< T >::err(), madness::GFit< T, NDIM >::F12Fit(), madness::GFit< T, NDIM >::F12sqFit(), madness::GFit< T, NDIM >::GaussFit(), madness::GradBSHOperator(), GradBSHOperator_Joel(), madness::GradCoulombOperator(), madness::GradSlaterOperator(), madness::GFit< T, NDIM >::InverseRSqFit(), main(), main(), madness::SeparatedConvolution< double, 3 >::make_coeff_for_operator(), periodic_sum_accelerated(), madness::GFit< T, NDIM >::SlaterFit(), test_coulomb_gfit_discard_large_alpha(), test_coverage(), and test_invrsq_operator().

linspace()

std::vector< double > linspace	(	double	a,
		double	b,
		size_t	n,
		bool	include_right_endpoint )

References a, b, h(), and v.

Referenced by main().

opposing_field_potential()

double opposing_field_potential	(	double	x,
		double	y,
		double	z )

References L, mu, offset, pi, and zshift.

Referenced by exact_dipole().

periodic_sum()

double periodic_sum	(	double	x,
		double	y,
		double	z,
		double(*	f )(double, double, double),
		const int	N = 50 )

References f, L, N, sum, and Z.

periodic_sum_accelerated()

double periodic_sum_accelerated	(	double	x,
		double	y,
		double	z,
		double(*	f )(double, double, double),
		const size_t	N = 9,
		const size_t	p = 7 )

References c, f, fit(), N, p(), periodic_sum_partial(), and v.

Referenced by exact_dipole(), and exact_quadrupole().

periodic_sum_partial()

std::vector< double > periodic_sum_partial	(	double	x,
		double	y,
		double	z,
		double(*	f )(double, double, double),
		const int	N )

References std::abs(), f, L, N, sum, and Z.

Referenced by periodic_sum_accelerated().

set_test_case()

void set_test_case

(

int

test_case

)

References exact, exact_cosine(), exact_dipole(), exact_quadrupole(), exact_spheropole(), f, f_cosine(), f_dipole(), f_quadrupole(), and f_spheropole().

Referenced by main().

solve()

std::vector< double > solve	(	size_t	m,
		size_t	n,
		const std::vector< double > &	M,
		const std::vector< double > &	f )

References c, dgels_(), f, m, and MADNESS_ASSERT.

Referenced by fit().

tabulate()

std::vector< double > tabulate	(	double(*	f )(double, double, double),
		std::vector< double >	x,
		std::vector< double >	y,
		std::vector< double >	z )

References F, f, and k.

Variable Documentation

a

const double a = 100.0

b

const double b = 200.0

exact

double(* exact) (double, double, double)	(	double	,
		double	,
		double	) = nullptr

Referenced by madness::GFit< T, NDIM >::BSHFit(), compare(), madness::CubicInterpolationTable< T >::err(), madness::GFit< T, NDIM >::F12Fit(), madness::GFit< T, NDIM >::F12sqFit(), madness::GFit< T, NDIM >::F2GFit(), madness::GFit< T, NDIM >::FGFit(), madness::GFit< T, NDIM >::GaussFit(), madness::GFit< T, NDIM >::InverseRSqFit(), main(), main(), madness::GFit< T, NDIM >::print_accuracy(), set_test_case(), madness::GFit< T, NDIM >::slater_fit(), madness::GFit< T, NDIM >::SlaterFit(), test0(), test0GaussLobatto(), test1(), test_combine_generic(), test_compress_clears_snorm(), test_gconv(), test_integration(), test_inv_rsq_gfit(), test_invrsq_operator(), test_norm_tree_states(), test_opdir(), test_periodic2(), test_periodic_bsh(), madness::test_rnlp(), test_self_consistency(), and test_tt2d_summation().

f

double(* f) (double, double, double)	(	double	,
		double	,
		double	) = nullptr

Referenced by periodic_sum(), periodic_sum_partial(), and tabulate().

offset

const double offset = 0.1

Referenced by madness::BoxSurfaceDisplacementRange< NDIM >::compute_probing_displacement(), madness::Molecule::cubefile_header(), exact_dipoleX(), exact_quadrupoleX(), f_dipole(), f_quadrupole(), madness::Diamagnetic_potential_factor::make_fake_orbitals(), madness::MacroTaskIteratePair::operator()(), madness::Tensor< double >::operator()(), madness::Tensor< double >::operator()(), opposing_field_potential(), madness::FunctionImpl< T, LDIM >::partial_inner_contract(), madness::archive::ArchiveStoreImpl< ParallelOutputArchive< VectorOutputArchive >, WorldContainer< keyT, valueT > >::store(), test_lowrank_function(), and test_spherical_box().

wx

const double wx = 1

Referenced by exact_cosine(), and f_cosine().

wy

const double wy = 2

Referenced by exact_cosine(), and f_cosine().

wz

const double wz = 3

Referenced by exact_cosine(), and f_cosine().