#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 |
static bool benchmark_calculation | ( | const IntegralInfo & | ii, | |
int | sideLength | |||
) | [static] |
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] |
int main | ( | int | argc, | |
char * | argv[] | |||
) |
static bool mol_calculation | ( | const IntegralInfo & | ii, | |
const char * | fname | |||
) | [static] |
static bool small_calculation | ( | const IntegralInfo & | ii | ) | [static] |
static bool small_calculation_core | ( | const IntegralInfo & | ii, | |
const char * | functionalName, | |||
const long double * | xcRef[2], | |||
long double | xcERef, | |||
bool | useHiCu | |||
) | [static] |
const bool PRINT_TIME = false [static] |