test_be.cc File Reference

#include <madness/mra/mra.h>
#include <iostream>
#include "dft.h"
#include "hartreefock.h"

Include dependency graph for test_be.cc:

Macros
#define	TO_STRING(s)   TO_STRING2(s)
#define	TO_STRING2(s)   #s

Typedefs
typedef Vector< double, 3 >	coordT

Functions
int	main (int argc, char **argv)
static double	psi_func_be1 (const coordT &rr)
static double	psi_func_be2 (const coordT &rr)
static double	rho_func_be (const coordT &rr)
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_hf_be (World &world)
static double	V_func_be (const coordT &r)

Variables
const double	PI = 3.1415926535897932384

Macro Definition Documentation

TO_STRING

#define TO_STRING

(

s

)

TO_STRING2(s)

TO_STRING2

#define TO_STRING2

(

s

)

#s

Typedef Documentation

coordT

typedef Vector<double,3> coordT

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::cpu_frequency(), e(), madness::error(), madness::WorldGopInterface::fence(), SafeMPI::Finalize(), madness::BaseTensor::get_instance_count(), madness::World::gop, SafeMPI::Init(), madness::print(), madness::World::rank(), madness::World::size(), madness::startup(), test_hf_be(), and TO_STRING.

psi_func_be1()

static double psi_func_be1 ( const coordT &  rr )

static

References e().

Referenced by test_hf_be().

psi_func_be2()

static double psi_func_be2 ( const coordT &  rr )

static

Referenced by test_hf_be().

rho_func_be()

static double rho_func_be ( const coordT &  rr )

static

References c.

Referenced by test_hf_be().

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(), PI, and madness::r2().

Referenced by V_func_be().

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.

Referenced by V_func_be().

test_hf_be()

void test_hf_be

(

World &

world

)

References madness::apply(), e(), madness::error(), madness::FunctionFactory< T, NDIM >::f(), madness::FunctionFactory< T, NDIM >::initial_level(), L, madness::Function< T, NDIM >::norm2(), op(), p(), madness::ElectronicStructureParams::periodic, madness::print(), psi_func_be1(), psi_func_be2(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), rho_func_be(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::DFT< T, NDIM >::solve(), thresh, madness::FunctionFactory< T, NDIM >::thresh(), madness::Function< T, NDIM >::trace(), V_func_be(), and vnuc().

Referenced by main().

V_func_be()

static double V_func_be ( const coordT &  r )

static

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

Referenced by test_hf_be().

Variable Documentation

PI

const double PI = 3.1415926535897932384

Referenced by smoothed_potential().