DFTB2Test.cpp File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Dftb/Dftb2/DFTB2.h>
#include <Sparrow/Implementations/Dftb/Dftb2/Wrapper/DFTB2MethodWrapper.h>
#include <Utils/Constants.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/Geometry/ElementTypes.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <Utils/Scf/ConvergenceAccelerators/ConvergenceAcceleratorFactory.h>
#include <gmock/gmock.h>
#include <omp.h>

Include dependency graph for DFTB2Test.cpp:

Classes
class	Scine::Sparrow::ADFTB2Calculation

Functions
	Scine::Sparrow::TEST_F (ADFTB2Calculation, HasTheCorrectNumberOfAtomsAfterInitialization)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, HasTheCorrectNumberOfOrbitalsAfterInitialization)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, GetsSameResultAsDFTBPlusForC)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, GetsSameResultAsDFTBPlusForCH4)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, GetsSameResultAsDFTBPlusForUnrestrictedCH3)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, MethodWrapperCanBeCloned)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, StructureIsCorrectlyCloned)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, ClonedMethodCanCalculate)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, ClonedMethodCanCalculateGradients)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, ClonedMethodCanCalculateBigMoleculeGradient)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, ClonedMethodCopiesResultsCorrectly)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, AtomCollectionCanBeReturned)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, CanCalculateAgWithDFTB2)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, CanPatchParametersWithDFTB2)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, GetsCorrectAtomicHessians)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, GetsSameResultAsDFTBPlusForCoComplex)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, GetsSameResultAsDFTBPlusForBH)
	Scine::Sparrow::TEST_F (ADFTB2Calculation, WorksForAllTrans3dCombinations)

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.