xcmat_r_u_test.cc File Reference

Tests the DFT XC matrix construction. 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	compare_matrices (char mat_name, const real *computed, const real *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])
static int	test_small_both ()
int	main (int argc, char *argv[])

Detailed Description

Tests the DFT XC matrix construction.

Calls both restricted and unrestricted versions of the XC matrix construction code, and verifies that the end results are close enough.

Function Documentation

compare_matrices()

bool compare_matrices ( char mat_name, const real * computed, const real * ref, int sz, ergo_real eps )

static

References template_blas_fabs().

Referenced by test_small().

main()

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

References test_small_both().

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] )

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, mat::getMachineEpsilon(), grid_free_files(), grid_set_tmpdir(), BasisInfoStruct::noOfBasisFuncs, Dft::GridParams::radialGridScheme, selected_func, and template_blas_fabs().

Referenced by test_small_both().

test_small_both()

int test_small_both ( )

static

References Dft::GridParams::GC2, Dft::GridParams::LMG, test_small(), and Dft::GridParams::TURBO.

Referenced by main().