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. More...
static double	smoothing_parameter (double Z, double eprec)
	Returns radius for smoothing nuclear potential with energy precision eprec. More...
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>

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

static

References L, NDIM, and madness::sum().

main()

int main	(	int	argc,
		char **	argv
	)

phi_initial_guess1D()

static double phi_initial_guess1D ( const coordT1d &  r )

static

phi_initial_guess3D()

static double phi_initial_guess3D ( const coordT3d &  r )

static

References L, twopi, and WST_PI.

psi_func_he()

static double psi_func_he ( const coordT3d &  r )

static

References e().

Referenced by test_he().

smoothed_potential()

static 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.

smoothing_parameter()

static 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.

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(), thresh, madness::FunctionFactory< T, NDIM >::thresh(), and V_func_he().

V_cosine1D()

static double V_cosine1D ( const coordT1d &  r )

static

References alpha, L, twopi, and WST_PI.

V_cosine3D()

static double V_cosine3D ( const coordT3d &  r )

static

References alpha, L, twopi, and WST_PI.

V_cosine3D_sep()

static double V_cosine3D_sep ( const coordT3d &  r )

static

References alpha, L, twopi, and WST_PI.

V_func_he()

static double V_func_he ( const coordT3d &  r )

static

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

Referenced by test_he().

Variable Documentation

alpha

const double alpha = 4.5

Referenced by EwaldNuclearPotentialFunctor::EwaldNuclearPotentialFunctor(), HO_function< NDIM >::HO_function(), madness::FunctionImpl< T, NDIM >::accumulate_trees(), madness::cblas::axpy(), compute_madelung_energy(), compute_madelung_energy_PWSCF(), EwaldNuclearPotentialFunctor::do_G_sum_v1(), EwaldNuclearPotentialFunctor::do_G_sum_v2(), EwaldNuclearPotentialFunctor::do_R_sum_v1(), madness::Solver< T, NDIM >::do_rhs(), madness::Solver< T, NDIM >::do_rhs_simple(), Fred::dpenalty(), madness::exchange_anchor_test(), exchange_anchor_test(), function(), madness::GFit< T, NDIM >::gaussian_spherical_moments(), madness::Function< T, NDIM >::gaxpy(), madness::GenTensor< T >::gaxpy(), madness::FunctionImpl< T, NDIM >::gaxpy(), madness::Tensor< T >::gaxpy(), madness::TensorTrain< T >::gaxpy(), madness::gaxpy(), gaxpy1(), madness::Function< T, NDIM >::gaxpy_ext(), madness::FunctionImpl< T, NDIM >::gaxpy_ext(), madness::FunctionImpl< T, NDIM >::gaxpy_ext_node(), madness::FunctionImpl< T, NDIM >::gaxpy_ext_recursive(), madness::FunctionImpl< T, NDIM >::gaxpy_inplace(), madness::FunctionNode< T, NDIM >::gaxpy_inplace(), madness::FunctionImpl< T, NDIM >::gaxpy_inplace_reconstructed(), madness::Function< T, NDIM >::gaxpy_oop(), madness::gaxpy_oop(), madness::gaxpy_oop_reconstructed(), madness::FunctionImpl< T, NDIM >::gaxpy_oop_reconstructed(), madness::cblas::gemm(), madness::cblas::gemv(), generalized_laguerre(), madness::cblas::ger(), guess(), madness::SRConf< T >::inplace_add(), main(), Ansatz0::make_guess(), make_sp(), madness::FunctionImpl< T, NDIM >::merge_trees(), madness::mul(), GaussianFunctor::operator()(), PotentialBasisFunctor::operator()(), HO_function< NDIM >::operator()(), madness::operator*(), Fred::penalty(), madness::cblas::scal(), madness::Solver< T, NDIM >::solve(), test_coulomb(), madness::test_exchange(), test_exchange(), test_XCOperator(), V_cosine1D(), V_cosine3D(), and V_cosine3D_sep().

L

const double L = 30.0

Referenced by gaussian_func(), phi_initial_guess3D(), test_he(), V_cosine1D(), V_cosine3D(), and V_cosine3D_sep().