source/test/xcmat_nan_inf_test.cc File Reference

Tests that the DFT XC matrix construction does not result in "nan" or "inf" values. More...

#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include "integrals_1el_potential.h"
#include "integrals_2el.h"
#include "memorymanag.h"
#include "grid_reader.h"
#include "dft_common.h"
#include "xc_matrix.h"

Functions
static bool	value_seems_like_nan_or_inf (ergo_real x)
static bool	compare_matrices (char mat_name, const real *computed, const long double *ref, int sz, ergo_real eps)
static int	test_small (const IntegralInfo &ii, const char *functional, const Dft::GridParams::RadialScheme &gridScheme, const char *gridSchemeName, const int *charges, const real(*coords)[3], const long double(*XCRef)[2])
static int	test_functional (const IntegralInfo &ii, const char *funcName)
static int	test_small_many ()
int	main (int argc, char *argv[])

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Detailed Description

Tests that the DFT XC matrix construction does not result in "nan" or "inf" values.

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Function Documentation

static bool compare_matrices	(	char	mat_name,
		const real *	computed,
		const long double *	ref,
		int	sz,
		ergo_real	eps
	)			[static]

References template_blas_fabs(), and value_seems_like_nan_or_inf().

int main	(	int	argc,
		char *	argv[]
	)

References test_small_many().

static int test_functional	(	const IntegralInfo &	ii,
		const char *	funcName
	)			[static]

References test_small(), and Dft::GridParams::TURBO.

Referenced by test_small_many().

static int test_small	(	const IntegralInfo &	ii,
		const char *	functional,
		const Dft::GridParams::RadialScheme &	gridScheme,
		const char *	gridSchemeName,
		const int *	charges,
		const real(*)	coords[3],
		const long double(*)	XCRef[2]
	)			[static]

References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), compare_matrices(), dft_get_uxc_mt(), dft_get_xc_mt(), dft_init(), dft_setfunc(), ergo_free(), ergo_new, ERGO_SPREFIX, grid_free_files(), grid_set_tmpdir(), Functional_::is_gga, BasisInfoStruct::noOfBasisFuncs, Dft::GridParams::radialGridScheme, selected_func, template_blas_fabs(), and value_seems_like_nan_or_inf().

Referenced by test_functional().

static int test_small_many

(

)

[static]

References test_functional().

Referenced by main().

static bool value_seems_like_nan_or_inf

(

ergo_real

x

)

[static]

Referenced by compare_matrices(), and test_small().