ergo
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Tests the error extrapolation scheme for the Coulomb matrix. More...
#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include <vector>
#include "scf_utils.h"
#include "matrix_utilities.h"
#include "mat_acc_extrapolate.h"
#include "integral_matrix_wrappers.h"
Classes | |
class | Jworkertest |
Functions | |
int | main (int argc, char *argv[]) |
Tests the error extrapolation scheme for the Coulomb matrix.
int main | ( | int | argc, |
char * | argv[] | ||
) |
References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), charge, compute_J_by_boxes_sparse(), ERGO_SPREFIX, JK::Params::fmm_box_size, mat::Params::getMatrixParallelLevel(), getMatrixPermutation(), mat::Params::getNProcs(), MatAccInvestigator< Treal, Tworker >::GetScanResult(), BasisInfoStruct::noOfBasisFuncs, prepareMatrixSizesAndBlocks(), MatAccInvestigator< Treal, Tworker >::Scan(), mat::Params::setMatrixParallelLevel(), and mat::Params::setNProcs().