test_xc.cc File Reference

#include <madness/mra/mra.h>
#include <iostream>
#include "libxc.h"

Include dependency graph for test_xc.cc:

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

Typedefs
typedef Vector< double, 3 >	coordT

Functions
void	add_op (const Key< 3 > &key, Tensor< double > tcube, Tensor< double > lcube, Tensor< double > rcube)
static void	da_ldaop (const Key< 3 > &key, Tensor< double > &t)
static double	gauss_func1 (const coordT &r)
static double	gauss_func3 (const coordT &r)
int	main (int argc, char **argv)
void	multiply_op (const Key< 3 > &key, Tensor< double > tcube, Tensor< double > lcube, Tensor< double > rcube)
void	test_xc1 (World &world)
void	test_xc2 (World &world)

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

add_op()

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

References TERNARY_OPTIMIZED_ITERATOR.

Referenced by test_xc2().

da_ldaop()

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

static

References madness::c_rks_vwn5__(), madness::munge(), q(), UNARY_OPTIMIZED_ITERATOR, and madness::x_rks_s__().

Referenced by test_xc2().

gauss_func1()

double gauss_func1 ( const coordT & r )

static

Referenced by test_xc2().

gauss_func3()

double gauss_func3 ( const coordT & r )

static

• [1] F. Bloch, Zeitschrift fuer Physik, Vol. 57 (1929) 545. *‍/* Parameters: *‍/* --------------------------------------------------------------------— *‍/* [1] F. Bloch, Zeitschrift fuer Physik, Vol. 57 (1929) 545. *‍/* Parameters: *‍/* Parameters: *‍/* VWN interpolation parameters *‍/* paramagnetic *‍/* t4 = (1/(4/3)*pi)**(1/3) *‍/* t5 = 0.5/(2**(1/3)-1) *‍/* t6 = 2/(3*(2**(1/3)-1)) *‍/* t7 = 2.25*(2**(1/3)-1) *‍/* Paramagnetic interpolation constants *‍/* closed shell case *‍/* paramagnetic *‍/* corrected b1->b2 ps Apr98 *‍/* --------------------------------------------------------------------— *‍/* Parameters: *‍/* VWN interpolation parameters *‍/* spin stiffness *‍/* paramagnetic *‍/* t4 = (1/(4/3)*pi)**(1/3) *‍/* t5 = 0.5/(2**(1/3)-1) *‍/* t6 = 2/(3*(2**(1/3)-1)) *‍/* t7 = 2.25*(2**(1/3)-1) *‍/* Spin stiffness interpolation constants *‍/* Paramagnetic interpolation constants *‍/* Ferromagnetic interpolation constants *‍/* try nwchem values *‍/* Interpolation intervals *‍/* open shell case *‍/* spin-stiffness *‍/* paramagnetic *‍/* corrected b1->b2 ps Apr98 *‍/* ferromagnetic *‍/* polarisation function *‍/

Referenced by test_xc2().

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_xc2(), 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.

test_xc1()

void test_xc1

(

World &

world

)

References madness::c_rks_vwn5__(), k, pow(), and madness::x_rks_s__().

test_xc2()

void test_xc2

(

World &

world

)

References add_op(), madness::binary_op(), madness::copy(), da_ldaop(), e(), f, madness::f, madness::FunctionFactory< T, NDIM >::f(), f2, gauss_func1(), gauss_func3(), L, multiply_op(), p(), madness::World::rank(), madness::Function< T, NDIM >::reconstruct(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_k(), madness::FunctionDefaults< NDIM >::set_thresh(), sum, thresh, and madness::Function< T, NDIM >::unaryop().

Referenced by main().

Variable Documentation

PI

const double PI = 3.1415926535897932384