hatom_1d.cc File Reference

Solves the Schrodinger equation for the 1-d hydrogen atom. More...

#include <madness/mra/mra.h>
#include <madness/mra/operator.h>

Include dependency graph for hatom_1d.cc:

Functions
static double	guess (const coord_1d &r)
void	iterate (World &world, real_function_1d &V, real_function_1d &psi, double &eps)
int	main (int argc, char **argv)
static double	V (const coord_1d &r)

Variables
static const long	k = 6
static const double	L = 100
static const double	thresh = 1e-4

Detailed Description

Solves the Schrodinger equation for the 1-d hydrogen atom.

The Hartree-Fock wave function is computed for the hydrogen atom in one dimension without using symmetry.

Function Documentation

guess()

double guess ( const coord_1d & r )

static

iterate()

void iterate	(	World &	world,
		real_function_1d &	V,
		real_function_1d &	psi,
		double &	eps )

References madness::BSHOperator(), e(), madness::inner(), norm(), madness::Function< T, NDIM >::norm2(), op(), madness::print(), psi(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::Function< T, NDIM >::truncate(), and V().

Referenced by main().

main()

int main	(	int	argc,
		char **	argv )

References SafeMPI::COMM_WORLD, D, madness::FunctionFactory< T, NDIM >::f(), madness::WorldGopInterface::fence(), madness::finalize(), madness::free_space_derivative(), madness::World::gop, guess(), madness::initialize(), madness::inner(), iterate(), k, L, lo, madness::plot_line(), potential(), madness::print(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), 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::square(), madness::startup(), thresh, and V().

V()

double V ( const coord_1d & r )

static

References e().

Variable Documentation

k

const long k = 6

static

L

const double L = 100

static

thresh

const double thresh = 1e-4

static