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 mat::MatrixSymmetric< Treal, Tmatrix >::add_values(), dft_setfunc(), ERGO_SPREFIX, getMatrixPermutation(), Molecule::getNumberOfElectrons(), getXC_mt(), Dft::GridParams::gridType, prepareMatrixSizesAndBlocks(), PRINT_TIME, mat::MatrixBase< Treal, Tmatrix >::resetSizesAndBlocks(), and Dft::GridParams::TYPE_HICU.
Referenced by benchmark_calculation(), mol_calculation(), and small_calculation_core().
int main | ( | int | argc, | |
char * | argv[] | |||
) |
References benchmark_calculation(), dft_init(), grid_set_tmpdir(), mol_calculation(), and small_calculation().
static bool mol_calculation | ( | const IntegralInfo & | ii, | |
const char * | fname | |||
) | [static] |
References calculation_shared(), and Molecule::setFromMoleculeFile().
Referenced by main().
static bool small_calculation | ( | const IntegralInfo & | ii | ) | [static] |
References grid_free_files(), and small_calculation_core().
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< Treal, Tmatrix >::get_values().
Referenced by small_calculation().
const bool PRINT_TIME = false [static] |
Referenced by calculation_shared().