#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 |
This test generates the grid, possibly several times to detect problems with eg. thread synchronisation.
#define N_BF_SHELLS 2 |
#define N_BFS 4 |
#define NATOMS 2 |
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] |
struct { ... } Atoms[] [static] |
int charge |
ergo_real ShellRadii[] = { 1, 2 } [static] |