MopacDipoleTest.cpp File Reference

#include <Sparrow/Implementations/Dftb/Dftb2/DFTB2.h>
#include <Sparrow/Implementations/Dftb/Dftb2/Wrapper/DFTB2MethodWrapper.h>
#include <Sparrow/Implementations/Dftb/Utils/DipoleUtils/DFTBDipoleMatrixCalculator.h>
#include <Sparrow/Implementations/Dftb/Utils/DipoleUtils/DFTBDipoleMomentCalculator.h>
#include <Sparrow/Implementations/Nddo/Pm6/Wrapper/PM6MethodWrapper.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Settings.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <gmock/gmock.h>
#include <Eigen/Core>

Include dependency graph for MopacDipoleTest.cpp:

Classes
class	Scine::Sparrow::CommonDipoleCalculation

Functions
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, CalculateDipoleCorrectlyHF)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, CalculateDipoleCorrectlyCO2)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, CalculateDipoleCorrectlyEthanol)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, NDDODipoleIsRotationallyInvariant)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, CysteineDipoleTest)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, DipoleOfOrganicMoleculesWithdOrbitalsCorrectlyCalculated)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, DipoleOfTransitionMetalsCorrectlyCalculated)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, DFTBCalculatesDipoleCorrectly)
	Scine::Sparrow::TEST_F (CommonDipoleCalculation, DFTBCalculatedDipoleMatrixCorrectly)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.
See LICENSE.txt for details.