DFTB0Test.cpp File Reference

#include <Core/Interfaces/Calculator.h>
#include <Core/Log.h>
#include <Core/ModuleManager.h>
#include <Sparrow/Implementations/Dftb/Dftb0/DFTB0.h>
#include <Sparrow/Implementations/Dftb/Dftb0/Wrapper/DFTB0MethodWrapper.h>
#include <Utils/Constants.h>
#include <Utils/Geometry/AtomCollection.h>
#include <Utils/IO/ChemicalFileFormats/XyzStreamHandler.h>
#include <gmock/gmock.h>
#include <omp.h>
#include <memory>

Include dependency graph for DFTB0Test.cpp:

Classes
class	Scine::Sparrow::ADFTB0Calculation

Functions
	Scine::Sparrow::TEST_F (ADFTB0Calculation, HasTheCorrectNumberOfAtomsAfterInitialization)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, HasTheCorrectNumberOfOrbitalsAfterInitialization)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, CanReturnAtomicGtos)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, GetsSameResultAsDFTBPlusForC)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, GetsSameResultAsDFTBPlusForCH4)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, GetsSameResultAsDFTBPlusForCO)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, GetsSameResultAsDFTBPlusForH2)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, MethodWrapperCanBeCloned)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, StructureIsCorrectlyCloned)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, ClonedMethodCanCalculate)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, ClonedMethodCanCalculateGradients)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, ClonedMethodCanCalculateBigMoleculeGradient)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, ClonedMethodCopiesResultsCorrectly)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, AtomCollectionCanBeReturned)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, CanCalculateAgWithDFTB0)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, CanPatchParametersWithDFTB0)
	Scine::Sparrow::TEST_F (ADFTB0Calculation, 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.