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
void	iterate (World &world, real_function_3d &V, real_function_3d &psi, double &eps)
int	main (int argc, char **argv)

Detailed Description

Solves the Hartree-Fock equations for the hydrogen molecule.

Function Documentation

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

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

Referenced by main().

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, guess(), madness::initialize(), madness::inner(), iterate(), k, L, madness::Function< T, NDIM >::norm2(), 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().