DFTB3Test.cpp File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Dftb/Dftb3/DFTB3.h>
#include <Sparrow/Implementations/Dftb/Dftb3/Wrapper/DFTB3MethodWrapper.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 dependency graph for DFTB3Test.cpp:

Classes
class	Scine::Sparrow::ADFTB3Calculation

Functions
	Scine::Sparrow::TEST_F (ADFTB3Calculation, HasTheCorrectNumberOfAtomsAfterInitialization)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, HasTheCorrectNumberOfOrbitalsAfterInitialization)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, GetsSameResultAsDFTBPlusForC)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, GetsSameResultAsDFTBPlusForCH4)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, GetsSameResultAsDFTBPlusForUnrestrictedCH3)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, MethodWrapperCanBeCloned)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, StructureIsCorrectlyCloned)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, ClonedMethodCanCalculate)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, ClonedMethodCanCalculateGradients)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, ClonedMethodCanCalculateBigMoleculeGradient)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, ClonedMethodCopiesResultsCorrectly)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, AtomCollectionCanBeReturned)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, CorrectlyThrowsWithWrongParameterSet)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, GetsCorrectAtomicHessians)
	Scine::Sparrow::TEST_F (ADFTB3Calculation, 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.