MNDOTest.cpp File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Nddo/Mndo/MNDOMethod.h>
#include <Sparrow/Implementations/Nddo/Mndo/Wrapper/MNDOMethodWrapper.h>
#include <Sparrow/Implementations/Nddo/Utils/OneElectronMatrix.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementParameters.h>
#include <Utils/Constants.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h>
#include <gmock/gmock.h>
#include <omp.h>
#include <Eigen/Core>

Include dependency graph for MNDOTest.cpp:

Classes
class	Scine::Sparrow::AMNDOCalculation

Functions
	Scine::Sparrow::TEST_F (AMNDOCalculation, HasTheCorrectNumberOfAOsAfterInitialization)
	Scine::Sparrow::TEST_F (AMNDOCalculation, CanReturnAtomicGtos)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectOneElectronPartOfFockForH)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectOneElectronPartOfFockForC)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectOneElectronPartOfFockForH2)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectOneElectronPartOfFockForCC)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectOneElectronPartOfFockForCH2O)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectEigenvaluesForC)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectUnrestrictedEigenvaluesForBoron)
	Scine::Sparrow::TEST_F (AMNDOCalculation, IsIndependentOfOrderOfAtoms)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectTotalEnergyForH2)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectTotalEnergyForH2AtOtherDistance)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectTotalEnergyForC2)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectRepulsionEnergyForCH)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectGradientsForMethane)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsZeroGradientForOptimizedMethane)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectTotalEnergyForEthanol)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsSameTotalEnergyWithAndWithoutWrapper)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsSameTotalEnergyWithPolymorphicMethodAndWithMethod)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsSameTotalEnergyWithDynamicallyLoadedMethod)
	Scine::Sparrow::TEST_F (AMNDOCalculation, MethodWrapperCanBeCloned)
	Scine::Sparrow::TEST_F (AMNDOCalculation, StructureIsCorrectlyCloned)
	Scine::Sparrow::TEST_F (AMNDOCalculation, ClonedMethodCanCalculate)
	Scine::Sparrow::TEST_F (AMNDOCalculation, ClonedMethodCanCalculateGradients)
	Scine::Sparrow::TEST_F (AMNDOCalculation, ClonedMethodCanCalculateGradientsWithDifferentNumberCores)
	Scine::Sparrow::TEST_F (AMNDOCalculation, ClonedMethodCopiesResultsCorrectly)
	Scine::Sparrow::TEST_F (AMNDOCalculation, AtomCollectionCanBeReturned)
	Scine::Sparrow::TEST_F (AMNDOCalculation, GetsCorrectAtomicHessians)

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.