AM1Test.cpp File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Nddo/Am1/AM1Method.h>
#include <Sparrow/Implementations/Nddo/Am1/Wrapper/AM1TypeMethodWrapper.h>
#include <Sparrow/Implementations/Nddo/Utils/OneElectronMatrix.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/ElementParameters.h>
#include <Utils/CalculatorBasics.h>
#include <Utils/Constants.h>
#include <Utils/DataStructures/AtomicGtos.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h>
#include <Utils/Settings.h>
#include <Utils/UniversalSettings/SettingsNames.h>
#include <gmock/gmock.h>
#include <omp.h>
#include <Eigen/Core>
#include <iostream>

Include dependency graph for AM1Test.cpp:

Classes
class	Scine::Sparrow::AAM1Calculation

Functions
	Scine::Sparrow::TEST_F (AAM1Calculation, HasTheCorrectNumberOfAOsAfterInitialization)
	Scine::Sparrow::TEST_F (AAM1Calculation, CanReturnAtomicGtos)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectOneElectronPartOfFockForH)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectOneElectronPartOfFockForC)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectOneElectronPartOfFockForH2)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectOneElectronPartOfFockForCC)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectOneElectronPartOfFockForCH2O)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectEigenvaluesForC)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectUnrestrictedEigenvaluesForLithium)
	Scine::Sparrow::TEST_F (AAM1Calculation, IsIndependentOfOrderOfAtoms)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectTotalEnergyForH2)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectTotalEnergyForH2AtOtherDistance)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectTotalEnergyForC2)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectRepulsionEnergyForCH)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectGradientsForMethane)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsZeroGradientForOptimizedMethane)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsCorrectTotalEnergyForEthanol)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsSameTotalEnergyWithAndWithoutWrapper)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsSameTotalEnergyWithPolymorphicMethodAndWithMethod)
	Scine::Sparrow::TEST_F (AAM1Calculation, GetsSameTotalEnergyWithDynamicallyLoadedMethod)
	Scine::Sparrow::TEST_F (AAM1Calculation, MethodWrapperCanBeCloned)
	Scine::Sparrow::TEST_F (AAM1Calculation, StructureIsCorrectlyCloned)
	Scine::Sparrow::TEST_F (AAM1Calculation, ClonedMethodCanCalculate)
	Scine::Sparrow::TEST_F (AAM1Calculation, ClonedMethodCanCalculateGradients)
	Scine::Sparrow::TEST_F (AAM1Calculation, ClonedMethodCanCalculateGradientsWithDifferentNumberCores)
	Scine::Sparrow::TEST_F (AAM1Calculation, ClonedMethodCopiesResultsCorrectly)
	Scine::Sparrow::TEST_F (AAM1Calculation, AtomCollectionCanBeReturned)
	Scine::Sparrow::TEST_F (AAM1Calculation, 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.