hatom.cc File Reference

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

Include dependency graph for hatom.cc:

Functions
std::tuple< double, double, double >	compute_energy (World &world, real_function_3d &Vnuc, real_function_3d &psi)
static double	guess (const coord_3d &r)
void	iterate (World &world, real_function_3d &V, real_function_3d &mask, real_function_3d &psi, double &eps)
int	main (int argc, char **argv)
double	mask1 (double x)
static double	mask3 (const coord_3d &ruser)
void	run (World &world)
static double	V (const coord_3d &r)

Variables
static const double	F =0.0
static const long	k = 8
static const double	L = 32.0
static const double	thresh = 1e-7

Function Documentation

compute_energy()

std::tuple<double,double,double> compute_energy	(	World &	world,
		real_function_3d &	Vnuc,
		real_function_3d &	psi
	)

References axis, madness::inner(), psi(), and madness::square().

Referenced by run().

guess()

static double guess ( const coord_3d &  r )

static

References madness::constants::pi.

Referenced by run().

iterate()

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

References madness::apply(), madness::BSHOperator3D(), e(), madness::inner(), mask, madness::detail::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 run().

main()

int main	(	int	argc,
		char **	argv
	)

References madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), run(), and madness::startup().

mask1()

double mask1 ( double  x )

inline

mask3()

static double mask3 ( const coord_3d &  ruser )

static

References lo, madness::mask1(), and madness::user_to_sim().

run()

void run

(

World &

world

)

References compute_energy(), guess(), iterate(), k, L, mask, madness::mask3(), madness::print(), psi(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::FunctionDefaults< NDIM >::set_truncate_mode(), madness::square(), thresh, and V().

Referenced by main().

V()

static double V ( const coord_3d &  r )

static

Referenced by iterate(), and run().

Variable Documentation

F

const double F =0.0

static

Referenced by allocator(), madness::TDHF::canonicalize(), madness::Localizer::check_core_valence_separation(), iterate(), iterate_xy(), main(), madness::TDHF::make_cis_matrix(), madness::TDHF::make_perturbed_fock_matrix(), allocator::operator()(), F::operator*(), F::operator-(), madness::TDHF::prepare_calculation(), InputParameters::read(), madness::OEP::recompute_HF(), residual(), tabulate(), and test().

k

const long k = 8

static

Referenced by run().

L

const double L = 32.0

static

Referenced by run().

thresh

const double thresh = 1e-7

static

Referenced by run().