3dharmonic.cc File Reference

Solves for the ground state of the quantum 3d harmonic oscillator. More...

#include <madness/mra/mra.h>
#include <madness/mra/funcplot.h>
#include <madness/mra/nonlinsol.h>

Include dependency graph for 3dharmonic.cc:

Functions
double	energy (World &world, const real_function_3d &phi, const real_function_3d &V)
double	guess (const coord_3d &r)
int	main (int argc, char **argv)
void	plot (const char *filename, const real_function_3d &f)
double	potential (const coord_3d &r)

Variables
const double	DELTA = 7.0
const double	L = 7.0

Detailed Description

Solves for the ground state of the quantum 3d harmonic oscillator.

Function Documentation

energy()

double energy	(	World &	world,
		const real_function_3d &	phi,
		const real_function_3d &	V )

References axis, D, energy, madness::free_space_derivative(), madness::inner(), and V().

guess()

double guess

(

const coord_3d &

r

)

main()

int main	(	int	argc,
		char **	argv )

References madness::BSHOperator3D(), SafeMPI::COMM_WORLD, DELTA, e(), energy, madness::FunctionFactory< T, NDIM >::f(), madness::filename, madness::finalize(), guess(), madness::initialize(), L, norm(), madness::Function< T, NDIM >::norm2(), op(), plot(), potential(), madness::print(), madness::World::rank(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), thresh, madness::Function< T, NDIM >::truncate(), madness::NonlinearSolverND< NDIM >::update(), V(), and madness::wall_time().

plot()

void plot	(	const char *	filename,
		const real_function_3d &	f )

References f, madness::filename, L, lo, and madness::plot_line().

Referenced by main().

potential()

double potential

(

const coord_3d &

r

)

References DELTA.

Referenced by apply_potential(), apply_potential(), madness::GTHPseudopotential< Q >::apply_potential(), MiniDFT::apply_potential(), madness::GTHPseudopotential< Q >::apply_potential_simple(), madness::Solver< T, NDIM >::build_fock_matrix(), madness::CCPotentials::compute_cis_expectation_value(), compute_energy(), compute_fock_matrix(), DF::diagonalize(), madness::Znemo::hcore_guess(), madness::Solver< T, NDIM >::initial_guess(), madness::SCF::initial_guess_ao_eigenvectors(), madness::CCIntermediatePotentials::insert(), main(), DF::make_fermi_potential(), DF::make_fermi_potential(), DF::make_gaussian_potential(), DF::make_gaussian_potential(), DF::make_point_potential(), DF::make_point_potential(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), madness::Solver< T, NDIM >::print_potential_matrix_eigs(), test_converged_function(), test_convergence(), madness::CCPotentials::test_singles_potential(), and test_slater_exchange().

Variable Documentation

DELTA

const double DELTA = 7.0

Referenced by main(), and potential().

L

const double L = 7.0