PM6Test.cpp File Reference

#include "Utils/Scf/LcaoUtils/SpinMode.h"
#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Nddo/Pm6/PM6Method.h>
#include <Sparrow/Implementations/Nddo/Pm6/Wrapper/PM6MethodWrapper.h>
#include <Sparrow/Implementations/Nddo/Utils/OneElectronMatrix.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementParameters.h>
#include <Sparrow/Implementations/OrbitalSteeringCalculator.h>
#include <Sparrow/Implementations/OrbitalSteeringSettings.h>
#include <Utils/Constants.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h>
#include <Utils/Typenames.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <gmock/gmock.h>
#include <omp.h>
#include <Eigen/Core>

Include dependency graph for PM6Test.cpp:

Classes
class	Scine::Sparrow::APM6Calculation

Functions
	Scine::Sparrow::TEST_F (APM6Calculation, HasTheCorrectNumberOfAOsAfterInitialization)
	Scine::Sparrow::TEST_F (APM6Calculation, CanReturnAtomicGtos)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectOneElectronPartOfFockForH)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectOneElectronPartOfFockForC)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectOneElectronPartOfFockForH2)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectOneElectronPartOfFockForCC)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectOneElectronPartOfFockForCH2O)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectEigenvaluesForC)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectEigenvaluesForFe)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectUnrestrictedEigenvaluesForBoron)
	Scine::Sparrow::TEST_F (APM6Calculation, IsIndependentOfOrderOfAtoms)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectElectronicEnergyForDimethylZinc)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectElectronicEnergyForAlH3)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectElectronicEnergyForCl2)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectTotalEnergyForH2)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectTotalEnergyForH2AtOtherDistance)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectTotalEnergyForC2)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectRepulsionEnergyForCH)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectTotalEnergyForFEHV)
	Scine::Sparrow::TEST_F (APM6Calculation, DISABLED_GetsCorrectTotalEnergyForHe2)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectTotalEnergyForXe2)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectGradientsForMethane)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsZeroGradientForOptimizedMethane)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectTotalEnergyForEthanol)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsSameTotalEnergyWithAndWithoutWrapper)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsSameTotalEnergyWithPolymorphicMethodAndWithMethod)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsSameTotalEnergyWithDynamicallyLoadedMethod)
	Scine::Sparrow::TEST_F (APM6Calculation, MethodWrapperCanBeCloned)
	Scine::Sparrow::TEST_F (APM6Calculation, StructureIsCorrectlyCloned)
	Scine::Sparrow::TEST_F (APM6Calculation, ClonedMethodCanCalculate)
	Scine::Sparrow::TEST_F (APM6Calculation, ClonedMethodCanCalculateGradients)
	Scine::Sparrow::TEST_F (APM6Calculation, ClonedMethodCanCalculateGradientsWithDifferentNumberCores)
	Scine::Sparrow::TEST_F (APM6Calculation, NotClonedMethodCanCalculateGradientsWithDifferentNumberCores)
	Scine::Sparrow::TEST_F (APM6Calculation, ClonedMethodCopiesResultsCorrectly)
	Scine::Sparrow::TEST_F (APM6Calculation, AtomCollectionCanBeReturned)
	Scine::Sparrow::TEST_F (APM6Calculation, ChargeIsNotSilentlyUnset)
	Scine::Sparrow::TEST_F (APM6Calculation, CorrectlyCalculatesThermochemistry)
	Scine::Sparrow::TEST_F (APM6Calculation, UpdatesCorrectlySpinMode)
	Scine::Sparrow::TEST_F (APM6Calculation, GetsCorrectAtomicHessians)
	Scine::Sparrow::TEST_F (APM6Calculation, OrbitalSteeringSavesStretchedMethane)
	Scine::Sparrow::TEST_F (APM6Calculation, OrbitalSteeringHasAllRequiredProperties)
	Scine::Sparrow::TEST_F (APM6Calculation, OrbitalSteeringIssuesWarningForRestrictedOrbitalsInFirstIteration)
	Scine::Sparrow::TEST_F (APM6Calculation, AfterSetStructureResultsDestroyed)

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.