explicit_integral_test.cc File Reference

Tests the explicit computation of 2-electron integrals by moving basis functions by small distances and verifying that the computed 2-el integrals vary smoothly. More...

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

Functions
int	try_integral_diffs (const IntegralInfo &integralInfo, ergo_real h)
int	main (int argc, char *argv[])

Detailed Description

Tests the explicit computation of 2-electron integrals by moving basis functions by small distances and verifying that the computed 2-el integrals vary smoothly.

Function Documentation

main()

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

References mat::getMachineEpsilon(), IntegralInfo::init(), and try_integral_diffs().

try_integral_diffs()

int try_integral_diffs	(	const IntegralInfo &	integralInfo,
		ergo_real	h )

References Molecule::addAtom(), BasisInfoStruct::addBasisfuncsForMolecule(), charge, Atom::coords, do_2e_integral(), ERGO_SPREFIX, Molecule::getAtom(), mat::getMachineEpsilon(), BasisInfoStruct::noOfBasisFuncs, Molecule::replaceAtom(), and template_blas_fabs().

Referenced by main().