CISTestCalculation.cpp File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Dftb/Dftb2/Wrapper/DFTB2MethodWrapper.h>
#include <Sparrow/Implementations/Exceptions.h>
#include <Sparrow/Implementations/Nddo/Am1/Wrapper/AM1TypeMethodWrapper.h>
#include <Sparrow/Implementations/Nddo/Pm6/Wrapper/PM6MethodWrapper.h>
#include <Sparrow/Implementations/Nddo/TimeDependent/LinearResponse/CISLinearResponseTimeDependentCalculator.h>
#include <Sparrow/Implementations/TimeDependent/DiagonalPreconditionerEvaluator.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/Constants.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Scf/LcaoUtils/SpinMode.h>
#include <Utils/Settings.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <gmock/gmock.h>
#include <omp.h>
#include <chrono>

Include dependency graph for CISTestCalculation.cpp:

Classes
class	Scine::Sparrow::ACISTestCalculation

Functions
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanAssignCalculator)
	Scine::Sparrow::TEST_F (ACISTestCalculation, ThrowsIfMethodIsNotNDDO)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformReferenceCalculation)
	Scine::Sparrow::TEST_F (ACISTestCalculation, ThrowsIfNoReferenceCalculationPerformed)
	Scine::Sparrow::TEST_F (ACISTestCalculation, RHFCISPreconditionerEvaluatedCorrectly)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnSingletBlockForHF)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnSingletBlockForHFWithUHF)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnSingletBlockForHydrogen)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnTripletBlockForHydrogen)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnSingletBlock)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnTripletBlock)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnSingletBlockForBiggerSystem)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnSingletBlockForOxadiazoleRHF)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnTripletBlockForOxadiazoleRHF)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationForOxadiazoleUHF)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformDenseCalculationOnTripletBlockForBiggerSystem)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanAskForCISThroughInterface)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformCalculationThroughModuleInterface)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanPerformUHFCalculationThroughModuleInterface)
	Scine::Sparrow::TEST_F (ACISTestCalculation, GeneratesCorrectEnergyOrderMap)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CorrectlyTransformsToOrders)
	Scine::Sparrow::TEST_F (ACISTestCalculation, CanCalculateHydrogenFluoride)

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.