h2.cc File Reference

Solves the Hartree-Fock equations for the hydrogen molecule. More...

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

Include dependency graph for h2.cc:

Functions
static double	guess (const coord_3d &r)
void	iterate (World &world, real_function_3d &V, real_function_3d &psi, double &eps)
int	main (int argc, char **argv)
static double	V (const coord_3d &r)

Variables
static const long	k = 8
static const double	L = 64.0*R
static const double	R = 1.4
static const double	thresh = 1e-6

Detailed Description

Solves the Hartree-Fock equations for the hydrogen molecule.

Function Documentation

guess()

static double guess ( const coord_3d &  r )

static

References e(), and R.

Referenced by main().

iterate()

void iterate	(	World &	world,
		real_function_3d &	V,
		real_function_3d &	psi,
		double &	eps
	)

References madness::BSHOperator3D(), 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 axis, SafeMPI::COMM_WORLD, madness::CoulombOperator(), e(), madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), madness::inner(), iterate(), k, L, op(), potential(), madness::print(), psi(), R, madness::World::rank(), madness::Function< T, NDIM >::scale(), 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, madness::Function< T, NDIM >::truncate(), and V().

V()

static double V ( const coord_3d &  r )

static

References e(), and R.

Referenced by iterate(), and main().

Variable Documentation

k

const long k = 8

static

Referenced by main().

L

const double L = 64.0*R

static

Referenced by main().

R

const double R = 1.4

static

Referenced by guess(), main(), and V().

thresh

const double thresh = 1e-6

static

Referenced by main().