TDDFTBTest.cpp File Reference

#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Dftb/Dftb0/Wrapper/DFTB0MethodWrapper.h>
#include <Sparrow/Implementations/Dftb/Dftb2/DFTB2.h>
#include <Sparrow/Implementations/Dftb/Dftb2/Wrapper/DFTB2MethodWrapper.h>
#include <Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/OrderedInput.h>
#include <Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/TDDFTBCalculator.h>
#include <Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/TDDFTBData.h>
#include <Sparrow/Implementations/Dftb/TimeDependent/LinearResponse/TDDFTBSigmaVectorEvaluator.h>
#include <Sparrow/Implementations/Dftb/Utils/DipoleUtils/TransitionChargesCalculator.h>
#include <Sparrow/Implementations/TimeDependent/DiagonalPreconditionerEvaluator.h>
#include <Sparrow/Implementations/TimeDependent/TimeDependentUtils.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/IO/FormattedIOUtils.h>
#include <Utils/Math/IterativeDiagonalizer/DavidsonDiagonalizer.h>
#include <Utils/Scf/LcaoUtils/SpinMode.h>
#include <gmock/gmock.h>

Include dependency graph for TDDFTBTest.cpp:

Classes
class	Scine::Sparrow::ATDDFTBTestCalculation

Functions
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanCalculateTransitionCharges)
	Test that mathematical operations are coherent. More...
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, TDDFTBDataRecordsRightConstants)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanPerformRestrictedSingletTDDFTCalculation)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanPerformRestrictedTripletTDDFTCalculation)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanPerformUnrestrictedTDDFTCalculation)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanCalculateThroughTDDFTBCalculatorWithdOrbitals)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanCalculateEtheneThroughTDDFTBCalculator)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanCalculatePorphyrineThroughTDDFTBCalculator)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanCalculateEteneThroughTDACalculator)
	Scine::Sparrow::TEST_F (ATDDFTBTestCalculation, CanCalculateThroughTDDFTB0Calculator)

Detailed Description

Copyright

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