he.cc File Reference

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

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

Include dependency graph for he.cc:

Functions
void	distances (const coord_6d &r, double &r1, double &r2, double &r12)
real_function_6d	multiply_by_V (const real_function_6d &psi)
double	energy (World &world, const real_function_6d &psi)
int	main (int argc, char **argv)

Detailed Description

Solves the Hartree-Fock equations for the helium atom.

Function Documentation

void distances	(	const coord_6d &	r,
		double &	r1,
		double &	r2,
		double &	r12
	)

References sqrt().

double energy	(	World &	world,
		const real_function_6d &	psi
	)

References madness::inner(), k, L, multiply_by_V(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::size(), and thresh.

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

References madness::LoadBalanceDeux< NDIM >::add_tree(), SafeMPI::COMM_WORLD, energy(), madness::FunctionFactory< T, NDIM >::f(), madness::finalize(), madness::initialize(), k, L, madness::LoadBalanceDeux< NDIM >::load_balance(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::redistribute(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_project_randomize(), madness::FunctionDefaults< NDIM >::set_tensor_type(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::FunctionDefaults< NDIM >::set_truncate_on_project(), madness::startup(), thresh, madness::TT_2D, and madness::wall_time().

real_function_6d multiply_by_V

(

const real_function_6d &

psi

)

References madness::copy(), and madness::Function< T, NDIM >::unaryop().

Referenced by energy().