test_coulomb.cc File Reference

#include <madness/mra/mra.h>
#include <madness/constants.h>
#include "eigsolver.h"
#include "dft.h"

Include dependency graph for test_coulomb.cc:

Macros
#define	DEBUG_STREAM   std::cout
#define	LOG_STREAM   std::cout
#define	WST_PI   madness::constants::pi

Typedefs
typedef Vector< double, 1 >	coordT1d
typedef Vector< double, 3 >	coordT3d

Functions
template<int NDIM>
static double	gaussian_func (const Vector< double, NDIM > r)
int	main (int argc, char **argv)
static double	phi_initial_guess1D (const coordT1d &r)
static double	phi_initial_guess3D (const coordT3d &r)
static double	psi_func_he (const coordT3d &r)
static double	smoothed_potential (double r)
	Regularized 1/r potential.
static double	smoothing_parameter (double Z, double eprec)
	Returns radius for smoothing nuclear potential with energy precision eprec.
void	test_he (int argc, char **argv)
static double	V_cosine1D (const coordT1d &r)
static double	V_cosine3D (const coordT3d &r)
static double	V_cosine3D_sep (const coordT3d &r)
static double	V_func_he (const coordT3d &r)

Variables
const double	alpha = 4.5
const double	L = 30.0

Macro Definition Documentation

DEBUG_STREAM

#define DEBUG_STREAM   std::cout

LOG_STREAM

#define LOG_STREAM   std::cout

WST_PI

#define WST_PI   madness::constants::pi

Typedef Documentation

coordT1d

typedef Vector<double,1> coordT1d

coordT3d

typedef Vector<double,3> coordT3d

Function Documentation

gaussian_func()

template<int NDIM>

double gaussian_func ( const Vector< double, NDIM > r )

static

References L, NDIM, and sum.

Referenced by phi_initial_guess1D().

main()

int main	(	int	argc,
		char **	argv )

phi_initial_guess1D()

double phi_initial_guess1D ( const coordT1d & r )

static

References gaussian_func().

phi_initial_guess3D()

double phi_initial_guess3D ( const coordT3d & r )

static

References L, twopi, and WST_PI.

psi_func_he()

double psi_func_he ( const coordT3d & r )

static

References e().

Referenced by test_he(), test_he_potential(), and test_hf_he().

smoothed_potential()

double smoothed_potential ( double r )

static

Regularized 1/r potential.

Invoke as u(r/c)/c where c is the radius of the smoothed volume.

References e(), madness::r2(), and WST_PI.

Referenced by V_func_he().

smoothing_parameter()

double smoothing_parameter ( double Z, double eprec )

static

Returns radius for smoothing nuclear potential with energy precision eprec.

References c, e(), eprec, pow(), and Z.

Referenced by V_func_he().

test_he()

void test_he	(	int	argc,
		char **	argv )

References SafeMPI::COMM_WORLD, e(), madness::FunctionFactory< T, NDIM >::f(), SafeMPI::Finalize(), SafeMPI::Init(), L, LOG_STREAM, psi(), psi_func_he(), madness::World::rank(), 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::DFT< T, NDIM >::solve(), madness::startup(), madness::FunctionFactory< T, NDIM >::thresh(), thresh, and V_func_he().

V_cosine1D()

double V_cosine1D ( const coordT1d & r )

static

References alpha, L, twopi, and WST_PI.

V_cosine3D()

double V_cosine3D ( const coordT3d & r )

static

References alpha, L, twopi, and WST_PI.

V_cosine3D_sep()

double V_cosine3D_sep ( const coordT3d & r )

static

References alpha, L, twopi, and WST_PI.

V_func_he()

double V_func_he ( const coordT3d & r )

static

References c, e(), smoothed_potential(), and smoothing_parameter().

Referenced by test_he(), test_he_potential(), and test_hf_he().

Variable Documentation

alpha

const double alpha = 4.5

L

const double L = 30.0