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 "nonlinsol.h"

Include dependency graph for 3dharmonic.cc:

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

Variables
const double	L = 7.0
const double	DELTA = 7.0

Detailed Description

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

Function Documentation

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

References madness::inner().

Referenced by main().

double guess

(

const coord_3d &

r

)

References mpfr::exp().

Referenced by doit(), main(), and opt().

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, DELTA, energy(), madness::finalize(), guess(), madness::initialize(), L, madness::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(), sqrt(), madness::startup(), thresh, madness::Function< T, NDIM >::truncate(), madness::NonlinearSolverND< NDIM >::update(), V(), and madness::wall_time().

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

References L, and madness::plot_line().

Referenced by madness::bandlimited_propagator_plot(), and main().

double potential

(

const coord_3d &

r

)

References DELTA.

Referenced by madness::Solver< T, NDIM >::build_fock_matrix(), madness::SCF::initial_guess(), madness::Solver< T, NDIM >::initial_guess(), main(), madness::Solver< T, NDIM >::print_fock_matrix_eigs(), and madness::Solver< T, NDIM >::print_potential_matrix_eigs().

Variable Documentation

const double DELTA = 7.0

Referenced by main(), and potential().

const double L = 7.0

Referenced by madness::add(), madness::FunctionImpl< T, NDIM >::add_scalar_inplace(), MolecularEntity::bounding_cube(), Molecule::bounding_cube(), madness::Molecule::bounding_cube(), madness::FunctionImpl< T, NDIM >::broaden(), madness::DFT< T, NDIM >::calculate_tot_coulomb_energy(), madness::DFT< T, NDIM >::calculate_tot_pe_sp(), madness::SlaterF12Interface::coeff(), madness::DFTCoulombPeriodicOp< T, NDIM >::DFTCoulombPeriodicOp(), madness::DFTNuclearChargeDensityOp< T, NDIM >::DFTNuclearChargeDensityOp(), madness::FunctionImpl< Q, NDIM >::do_mul(), energy(), madness::SDFParaboloid::eval_cubic(), madness::XCfunctional::exc(), XCfunctional::exc(), madness::SDFParaboloid::find_root(), madness::FunctionImpl< Q, NDIM >::gaxpy_ext_recursive(), madness::GenericConvolution1D< Q, opT >::GenericConvolution1D(), madness::SDFParaboloid::get_roots(), KAIN(), madness::KAIN(), line_plot(), madness::trajectory< NDIM >::line_xyz(), main(), Molecule::Molecule(), madness::Molecule::Molecule(), Molecule::orient(), madness::Molecule::orient(), plot(), projectPsi(), madness::SDFParaboloid::sdf(), madness::SDFParaboloid::SDFParaboloid(), madness::BaseTensor::set_dims_and_size(), madness::EigSolver< T, NDIM >::solve(), solve(), madness::sub(), Test1(), test_modified(), test_recursive_application(), madness::FunctionImpl< T, NDIM >::truncate_tol(), madness::vmulXX(), madness::XCfunctional::vxc(), XCfunctional::vxc(), and testing::internal::WideStringToUtf8().