test_dft.cc File Reference

#include <madness.h>
#include <madness/chem/SCFOperators.h>

Include dependency graph for test_dft.cc:

Functions
bool	check_err (double err, double thresh, std::string msg)
int	main (int argc, char **argv)
double	slater (const coord_3d &xyz)
double	slater2 (const coord_3d &xyz)
int	test_slater_exchange (World &world)
	test the Slater exchange potential and the kernel

Variables
static double	alpha =10.0

Function Documentation

check_err()

bool check_err	(	double	err,
		double	thresh,
		std::string	msg
	)

References madness::print(), and thresh.

Referenced by madness::exchange_anchor_test(), and test_slater_exchange().

main()

int main	(	int	argc,
		char **	argv
	)

References SafeMPI::COMM_WORLD, madness::WorldGopInterface::fence(), madness::finalize(), madness::World::gop, madness::initialize(), madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_cubic_cell(), madness::FunctionDefaults< NDIM >::set_thresh(), madness::startup(), and test_slater_exchange().

slater()

double slater

(

const coord_3d &

xyz

)

References alpha, and madness::Vector< T, N >::normf().

slater2()

double slater2

(

const coord_3d &

xyz

)

Referenced by test_combined_operators(), and test_slater_exchange().

test_slater_exchange()

int test_slater_exchange

(

World &

world

)

test the Slater exchange potential and the kernel

The Slater exchange is a simple function of rho,

with

and

References std::abs(), check_err(), madness::copy(), energy, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), potential(), madness::print(), slater2(), thresh, and xc.

Referenced by main().

Variable Documentation

alpha

double alpha =10.0

static

Referenced by slater().