test_BSHApply.cc File Reference

#include <madness/mra/mra.h>
#include <madness/chem/BSHApply.h>
#include <madness/world/test_utilities.h>

Include dependency graph for test_BSHApply.cc:

Classes
struct	HO_function< NDIM >

Functions
template<typename T , std::size_t NDIM>
T	compute_energy (const Function< double, NDIM > &potential, const Function< T, NDIM > &f)
double	compute_energy (const std::vector< int > &n)
template<typename T , std::size_t NDIM>
Tensor< T >	compute_fock_matrix (World &world, const Function< double, NDIM > &potential, const std::vector< Function< T, NDIM > > f)
	compute the Fock (aka coupling) matrix
int	factorial (int n)
double	hermite (int n, double x)
int	main (int argc, char **argv)
template<std::size_t NDIM>
std::vector< Function< double, NDIM > >	mix (const std::vector< Function< double, NDIM > > &vf, const double theta)
template<std::size_t NDIM>
std::vector< Function< double_complex, NDIM > >	mix (const std::vector< Function< double_complex, NDIM > > &vf, const double theta)
Tensor< double_complex >	su_complex (const double theta)
Tensor< double >	su_real (const double theta)
template<typename T , std::size_t NDIM>
int	test_converged_function (World &world, double shift, bool coupling)
	test the n-dimensional harmonic oscillator
template<typename T , std::size_t NDIM>
int	test_convergence (World &world, double shift, bool coupling)

Function Documentation

compute_energy() [1/2]

template<typename T , std::size_t NDIM>

T compute_energy	(	const Function< double, NDIM > &	potential,
		const Function< T, NDIM > &	f
	)

References madness::f, madness::g, madness::grad(), madness::inner(), and potential().

Referenced by test_converged_function().

compute_energy() [2/2]

double compute_energy

(

const std::vector< int > &

n

)

compute_fock_matrix()

template<typename T , std::size_t NDIM>

Tensor< T > compute_fock_matrix	(	World &	world,
		const Function< double, NDIM > &	potential,
		const std::vector< Function< T, NDIM > >	f
	)

compute the Fock (aka coupling) matrix

References madness::f, madness::grad(), madness::inner(), madness::matrix_inner(), and potential().

Referenced by test_convergence().

factorial()

int factorial

(

int

n

)

References factorial().

Referenced by HO_function< NDIM >::HO_function(), factorial(), and madness::SeparatedConvolution< Q, NDIM >::munorm2_modified().

hermite()

double hermite	(	int	n,
		double	x
	)

Referenced by HO_function< NDIM >::operator()().

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), k, L, madness::print(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), shift, madness::startup(), and thresh.

mix() [1/2]

template<std::size_t NDIM>

std::vector< Function< double, NDIM > > mix	(	const std::vector< Function< double, NDIM > > &	vf,
		const double	theta
	)

References MADNESS_ASSERT, su_real(), and madness::transform().

mix() [2/2]

template<std::size_t NDIM>

std::vector< Function< double_complex, NDIM > > mix	(	const std::vector< Function< double_complex, NDIM > > &	vf,
		const double	theta
	)

References MADNESS_ASSERT, su_complex(), and madness::transform().

su_complex()

Tensor< double_complex > su_complex

(

const double

theta

)

References std::abs(), madness::conj(), madness::inner(), madness::print(), and madness::Tensor< T >::sum().

Referenced by mix().

su_real()

Tensor< double > su_real

(

const double

theta

)

Referenced by mix().

test_converged_function()

template<typename T , std::size_t NDIM>

int test_converged_function	(	World &	world,
		double	shift,
		bool	coupling
	)

test the n-dimensional harmonic oscillator

References std::abs(), compute_energy(), e1(), f1, madness::FunctionFactory< T, NDIM >::functor(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), k, madness::BSHApply< T, NDIM >::levelshift, m, MADNESS_EXCEPTION, mix, NDIM, madness::Function< T, NDIM >::norm2(), madness::norm2(), potential(), madness::print(), residual(), shift, T(), test(), and thresh.

test_convergence()

template<typename T , std::size_t NDIM>

int test_convergence	(	World &	world,
		double	shift,
		bool	coupling
	)

References compute_fock_matrix(), delta, madness::Tensor< T >::end(), madness::FunctionFactory< T, NDIM >::functor(), madness::inner(), madness::BSHApply< T, NDIM >::levelshift, m, NDIM, madness::norm2(), madness::normalize(), potential(), residual(), shift, and test().