test_he.cc File Reference

#include <madness/mra/mra.h>
#include <iostream>
#include "solver.h"
#include "poperator.h"
#include "util.h"
#include "xc.h"

Include dependency graph for test_he.cc:

Classes
class	HeElectronicChargeDensityIGuess< T, NDIM >
class	HeNuclearChargeDensityIGuess< T, NDIM >
struct	myunaryop_square< T, NDIM >

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

Typedefs
typedef Vector< double, 3 >	coordT

Functions
static void	he_ldaop (const Key< 3 > &key, Tensor< double > &t)
double	he_munge (double r)
int	main (int argc, char **argv)
void	multiply_op (const Key< 3 > &key, Tensor< double > tcube, Tensor< double > lcube, Tensor< double > rcube)
void	printfunc (const World &world, Function< double, 3 > f, int npts)
static double	psi_func_he (const coordT &r)
static double	rho_func_he (const coordT &rr)
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_potential (World &world)
void	test_hf_he (World &world)
void	test_xc (World &world)
static double	V_func_he (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

he_ldaop()

static void he_ldaop ( const Key< 3 > &  key, Tensor< double > &  t  )

static

References he_munge(), q(), and UNARY_OPTIMIZED_ITERATOR.

he_munge()

double he_munge

(

double

r

)

References e().

Referenced by he_ldaop().

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::cpu_frequency(), e(), madness::error(), madness::WorldGopInterface::fence(), madness::finalize(), madness::BaseTensor::get_instance_count(), madness::World::gop, madness::initialize(), madness::print(), madness::World::rank(), madness::World::size(), madness::startup(), test_hf_he(), test_xc(), and TO_STRING.

multiply_op()

void multiply_op	(	const Key< 3 > &	key,
		Tensor< double >	tcube,
		Tensor< double >	lcube,
		Tensor< double >	rcube
	)

References TERNARY_OPTIMIZED_ITERATOR.

printfunc()

void printfunc	(	const World &	world,
		Function< double, 3 >	f,
		int	npts
	)

References madness::f, madness::FunctionDefaults< NDIM >::get_cell_width(), L, p(), and madness::World::rank().

psi_func_he()

static double psi_func_he ( const coordT &  r )

static

References e().

Referenced by test_he_potential().

rho_func_he()

static double rho_func_he ( const coordT &  rr )

static

References c.

Referenced by test_he_potential().

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().

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_potential()

void test_he_potential

(

World &

world

)

References madness::apply(), e(), madness::FunctionFactory< T, NDIM >::f(), madness::FunctionDefaults< NDIM >::get_cell_width(), madness::inner(), L, op(), p(), psi(), psi_func_he(), madness::Function< T, NDIM >::reconstruct(), rho_func_he(), madness::Function< T, NDIM >::scale(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::square(), thresh, madness::Function< T, NDIM >::trace(), madness::Function< T, NDIM >::truncate(), V_func_he(), and vnuc().

test_hf_he()

void test_hf_he

(

World &

world

)

References e(), madness::FunctionFactory< T, NDIM >::f(), madness::FunctionFactory< T, NDIM >::functor(), L, p(), madness::ElectronicStructureParams::periodic, psi(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_autorefine(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::Solver< T, NDIM >::solve(), thresh, madness::Function< T, NDIM >::truncate(), madness::unary_op(), V_func_he(), and vnuc().

Referenced by main().

test_xc()

void test_xc

(

World &

world

)

Referenced by main().

V_func_he()

static double V_func_he ( const coordT &  r )

static

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

Referenced by test_he_potential(), and test_hf_he().

Variable Documentation

PI

const double PI = 3.1415926535897932384

Referenced by smoothed_potential().