xcmat_sparse_test.cc File Reference

Tests the sparse XC matrix construction. More...

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

Functions
static void	calculation_shared (const IntegralInfo &ii, const Molecule &mol, const char *funcName, int blSize, int blFactor, symmMatrix &xcMat, ergo_real *energy, std::vector< int > &permutationHML, bool useHiCu)
static bool	small_calculation_core (const IntegralInfo &ii, const char *functionalName, const long double(*xcRef)[2], long double xcERef, bool useHiCu)
static bool	small_calculation (const IntegralInfo &ii)
static bool	benchmark_calculation (const IntegralInfo &ii, int sideLength)
static bool	mol_calculation (const IntegralInfo &ii, const char *fname)
int	main (int argc, char *argv[])
Variables
static const bool	PRINT_TIME = false

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Detailed Description

Tests the sparse XC matrix construction.

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Function Documentation

static bool benchmark_calculation	(	const IntegralInfo &	ii,
		int	sideLength
	)		[static]

References calculation_shared().

Referenced by main().

static void calculation_shared	(	const IntegralInfo &	ii,
		const Molecule &	mol,
		const char *	funcName,
		int	blSize,
		int	blFactor,
		symmMatrix &	xcMat,
		ergo_real *	energy,
		std::vector< int > &	permutationHML,
		bool	useHiCu
	)		[static]

References ERGO_SPREFIX, dft_setfunc(), Dft::GridParams::gridType, Molecule::getNumberOfElectrons(), prepareMatrixSizesAndBlocks(), getMatrixPermutation(), mat::MatrixBase::resetSizesAndBlocks(), mat::MatrixSymmetric::add_values(), getXC_mt(), and PRINT_TIME.

Referenced by small_calculation_core(), benchmark_calculation(), and mol_calculation().

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

References dft_init(), grid_set_tmpdir(), benchmark_calculation(), mol_calculation(), and small_calculation().

static bool mol_calculation	(	const IntegralInfo &	ii,
		const char *	fname
	)		[static]

References Molecule::setFromMoleculeFile(), and calculation_shared().

Referenced by main().

static bool small_calculation

(

const IntegralInfo &

ii

)

[static]

References small_calculation_core(), and grid_free_files().

Referenced by main().

static bool small_calculation_core	(	const IntegralInfo &	ii,
		const char *	functionalName,
		const long double(*)	xcRef[2],
		long double	xcERef,
		bool	useHiCu
	)		[static]

References calculation_shared(), and mat::MatrixSymmetric::get_values().

Referenced by small_calculation().

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Variable Documentation

const bool PRINT_TIME = false [static]

Referenced by calculation_shared().