grid_test.cc File Reference

Tests the DFT grid generation. More...

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <unistd.h>
#include <memory>
#include "dft_common.h"
#include "grid_reader.h"
#include "grid_stream.h"

Classes
class	MyMolInfo
Defines
#define	NATOMS   2
#define	N_BF_SHELLS   2
#define	N_BFS   4
Functions
static bool	pattern_to_ps (Dft::SparsePattern &p, const char *fName)
static bool	grid_test_scaling (const char *fName)
	This routine tests the sparsity pattern generation scalability properties.
static void	grid_test_synchronisation ()
int	main (int argc, char *argv[])
Variables
struct {
ergo_real   position [3]
int   charge
}	Atoms []
static ergo_real	ShellRadii [] = { 1, 2 }
static const MyMolInfo	MolInfo

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Detailed Description

Tests the DFT grid generation.

This test generates the grid, possibly several times to detect problems with eg. thread synchronisation.

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Define Documentation

#define N_BF_SHELLS   2

#define N_BFS   4

#define NATOMS   2

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Function Documentation

static bool grid_test_scaling

(

const char *

fName

)

[static]

This routine tests the sparsity pattern generation scalability properties.

At some point in time, water boxes of increasing sizes had irregular sparse pattern. This test helps to debug such cases.

static void grid_test_synchronisation

(

)

[static]

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

static bool pattern_to_ps	(	Dft::SparsePattern &	p,
		const char *	fName
	)			[static]

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Variable Documentation

struct { ... } Atoms[] [static]

int charge

const MyMolInfo MolInfo [static]

ergo_real position[3]

ergo_real ShellRadii[] = { 1, 2 } [static]

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