tiny.cc File Reference

Solves the Hartree-Fock and MP2 equations for the helium atom. More...

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>
#include <madness/mra/funcplot.h>
#include <madness/mra/lbdeux.h>
#include <iostream>

Include dependency graph for tiny.cc:

Namespaces
	madness
	File holds all helper structures necessary for the CC_Operator and CC2 class.

Functions
std::vector< std::string >	madness::cubefile_header (std::string filename="input", const bool &no_orient=false)
void	dostuff (World &world)
template<size_t NDIM>
void	draw_circle (World &world, Function< double, NDIM > &pair, const std::string restart_name)
template<size_t NDIM>
void	draw_line (World &world, Function< double, NDIM > &pair, const std::string restart_name)
template<size_t NDIM>
void	load_function (World &world, Function< double, NDIM > &pair, const std::string name)
int	main (int argc, char **argv)
template<size_t NDIM>
void	save_function (World &world, Function< double, NDIM > &pair, const std::string name)

Detailed Description

Solves the Hartree-Fock and MP2 equations for the helium atom.

Function Documentation

dostuff()

void dostuff

(

World &

world

)

References madness::WorldGopInterface::fence(), madness::FunctionDefaults< NDIM >::get_cell_min_width(), madness::World::gop, gradop, madness::Function< T, NDIM >::k(), madness::load(), madness::plot_line(), madness::Function< T, NDIM >::reconstruct(), madness::Function< T, NDIM >::refine(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::SmoothingOperator3D(), and madness::Function< T, NDIM >::thresh().

draw_circle()

template<size_t NDIM>

void draw_circle	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	restart_name
	)

References madness::filename.

draw_line()

template<size_t NDIM>

void draw_line	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	restart_name
	)

References madness::filename, madness::trajectory< NDIM >::line2(), and lo.

load_function()

template<size_t NDIM>

void load_function	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	name
	)

References madness::Function< T, NDIM >::k(), madness::name(), madness::print(), madness::Function< T, NDIM >::print_size(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), and madness::Function< T, NDIM >::thresh().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::arg(), c, cc, SafeMPI::COMM_WORLD, madness::cubefile_header(), madness::f, madness::WorldGopInterface::fence(), madness::filename, madness::FunctionDefaults< NDIM >::get_cell_min_width(), madness::World::gop, madness::initialize(), L, madness::load_function(), MADNESS_EXCEPTION, NDIM, madness::plot_line(), madness::plot_plane(), madness::position_stream(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::World::size(), madness::startup(), madness::stringify(), and madness::TT_FULL.

save_function()

template<size_t NDIM>

void save_function	(	World &	world,
		Function< double, NDIM > &	pair,
		const std::string	name
	)

References madness::name(), madness::print(), madness::Function< T, NDIM >::print_size(), and madness::World::rank().