ergo
xcmat_sparse_test.cc File Reference

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"
#include "config.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
 

Detailed Description

Tests the sparse XC matrix construction.

Function Documentation

◆ benchmark_calculation()

static bool benchmark_calculation ( const IntegralInfo & ii,
int sideLength )
static

◆ calculation_shared()

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

◆ main()

int main ( int argc,
char * argv[] )

◆ mol_calculation()

static bool mol_calculation ( const IntegralInfo & ii,
const char * fname )
static

◆ small_calculation()

static bool small_calculation ( const IntegralInfo & ii)
static

References grid_free_files(), and small_calculation_core().

Referenced by main().

◆ small_calculation_core()

static bool small_calculation_core ( const IntegralInfo & ii,
const char * functionalName,
const long double(*) xcRef[2],
long double xcERef,
bool useHiCu )
static

Variable Documentation

◆ PRINT_TIME

const bool PRINT_TIME = false
static

Referenced by calculation_shared().