kmat_nosymm_test.cc File Reference

Tests the sparse exchange matrix construction for non-symmetric density matrices. More...

#include <stdio.h>
#include <unistd.h>
#include <memory>
#include <limits>
#include <vector>
#include "matrix_utilities.h"
#include "integral_matrix_wrappers.h"
#include "integrals_2el_explicit.h"

Functions
int	main (int argc, char *argv[])

Detailed Description

Tests the sparse exchange matrix construction for non-symmetric density matrices.

Function Documentation

main()

int main	(	int	argc,
		char *	argv[] )

References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), charge, compute_K_by_boxes_sparse_nosymm(), do_2e_integral(), ERGO_SPREFIX, JK::Params::exchange_box_size, mat::getMachineEpsilon(), mat::Params::getMatrixParallelLevel(), getMatrixPermutation(), mat::Params::getNProcs(), BasisInfoStruct::noOfBasisFuncs, prepareMatrixSizesAndBlocks(), mat::Params::setMatrixParallelLevel(), mat::Params::setNProcs(), template_blas_fabs(), template_blas_sqrt(), and JK::Params::threshold_K.