ergo
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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 |
Macros | |
#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. More... | |
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 |
Tests the DFT grid generation.
This test generates the grid, possibly several times to detect problems with eg. thread synchronisation.
#define N_BF_SHELLS 2 |
Referenced by MyMolInfo::getBlocks(), and MyMolInfo::setShellRadii().
#define N_BFS 4 |
#define NATOMS 2 |
Referenced by MyMolInfo::getExps(), and grid_test_synchronisation().
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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.
References BasisInfoStruct::addBasisfuncsForMolecule(), dft_get_num_threads(), ERGO_SPREFIX, grid_file_name, grid_stream_free(), grid_stream_generate(), grid_stream_new(), grid_stream_set_sparse_pattern(), Dft::GridParams::LMG, BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::noOfShells, pattern_to_ps(), BasisInfoStruct::permuteShells(), Dft::GridParams::radialGridScheme, Molecule::setFromMoleculeFile(), and setupShellMap().
Referenced by main().
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References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), Atoms, ERGO_SPREFIX, grid_close(), grid_free_files(), grid_getchunk_blocked(), grid_open_full(), MolInfo, and NATOMS.
Referenced by main().
int main | ( | int | argc, |
char * | argv[] | ||
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References grid_set_tmpdir(), grid_test_scaling(), and grid_test_synchronisation().
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Referenced by grid_test_scaling().
const { ... } Atoms[] |
Referenced by MyMolInfo::getAtom(), and grid_test_synchronisation().
int charge |
Referenced by Stream::addAtom(), ErgoGridStream::ErgoGridStream(), es_add_atom(), get_atom_label_from_charge_int(), MyMolInfo::getAtom(), ErgoMolInfo::getAtom(), RadialGrid::getCharge(), Molecule::getNumberOfElectrons(), main(), BoxPartitioner::prepare(), readMoleculeFileInMolFormat(), Ergo::registerInputVariables(), setup_shells_multi_basis(), setup_shells_multi_basis_getcount(), and try_integral_diffs().
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Referenced by grid_test_synchronisation().
ergo_real position[3] |
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Referenced by MyMolInfo::setShellRadii().