ergo
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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 |
Tests the sparse XC matrix construction.
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().
const bool PRINT_TIME = false [static] |
Referenced by calculation_shared().