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[])

Detailed Description

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

Function Documentation

◆ compare_matrices()

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().

Referenced by test_small().

◆ main()

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

References test_small_many().

◆ test_functional()

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

static

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

Referenced by test_small_many().

◆ test_small()

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] )