test_hf.cc File Reference

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

Include dependency graph for test_hf.cc:

Classes
class	H2Potential

Macros
#define	TO_STRING(s)
#define	TO_STRING2(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)
double	psi_func_h2 (const Vector< double, 3 > &r)
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.
static double	smoothing_parameter (double Z, double eprec)
	Returns radius for smoothing nuclear potential with energy precision eprec.
void	test_hf_be (World &world)
void	test_hf_h2 (World &world)
void	test_hf_he (World &world)
static double	V_func_be (const coordT &r)
double	V_func_h2 (const Vector< double, 3 > &r)
static double	V_func_he (const coordT &r)

Variables
const double	PI = 3.1415926535897932384

Macro Definition Documentation

TO_STRING

#define TO_STRING

(

s

)

Value:

TO_STRING2(s)

Referenced by main().

TO_STRING2

#define TO_STRING2

(

s

)

Value:

#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_he(), and TO_STRING.

psi_func_be1()

double psi_func_be1 ( const coordT & rr )

static

References e().

psi_func_be2()

double psi_func_be2 ( const coordT & rr )

static

psi_func_h2()

double psi_func_h2

(

const Vector< double, 3 > &

r

)

Referenced by test_hf_h2().

psi_func_he()

double psi_func_he ( const coordT & r )

static

References e().

rho_func_he()

double rho_func_he ( const coordT & rr )

static

References c.

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

Referenced by V_func_be(), and 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_be(), and V_func_he().

test_hf_be()

void test_hf_be

(

World &

world

)

References e(), madness::FunctionFactory< T, NDIM >::f(), madness::Function< T, NDIM >::norm2(), madness::print(), psi_func_be1(), psi_func_be2(), madness::World::rank(), madness::Function< T, NDIM >::scale(), 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::FunctionFactory< T, NDIM >::thresh(), thresh, and V_func_be().

test_hf_h2()

void test_hf_h2

(

World &

world

)

References e(), madness::FunctionFactory< T, NDIM >::f(), psi(), psi_func_h2(), 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(), thresh, and V_func_h2().

test_hf_he()

void test_hf_he

(

World &

world

)

References madness::apply(), madness::CoulombOperator(), e(), error(), madness::FunctionFactory< T, NDIM >::f(), madness::FunctionDefaults< NDIM >::get_k(), L, op(), p(), psi(), psi_func_he(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), rho_func_he(), 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(), thresh, madness::Function< T, NDIM >::truncate(), V_func_he(), and vnuc().

Referenced by main().

V_func_be()

double V_func_be ( const coordT & r )

static

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

V_func_h2()

double V_func_h2

(

const Vector< double, 3 > &

r

)

References e().

Referenced by test_hf_h2().

V_func_he()

double V_func_he ( const coordT & r )

static

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

Variable Documentation

PI

const double PI = 3.1415926535897932384