PM6RepulsionEnergyTest.cpp File Reference

#include <Sparrow/Implementations/Nddo/Pm6/PM6PairwiseRepulsion.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/AtomicParameters.h>
#include <Sparrow/Implementations/Nddo/Utils/ParameterUtils/PM6DiatomicParameters.h>
#include <Utils/Constants.h>
#include <Utils/Geometry/ElementTypes.h>
#include <gmock/gmock.h>
#include <cmath>

Include dependency graph for PM6RepulsionEnergyTest.cpp:

Classes
class	Scine::Sparrow::APM6PairwiseRepulsion

Functions
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, ReturnsTheCorrectValueForArbitraryParameters)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, UsesOtherFormulaForOH)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, UsesOtherFormulaForCC)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, UsesOtherFormulaForSiO)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, IncludesGaussianRepulsionIfParametersGiven)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, ReturnsTheCorrectDerivativeForArbitraryParameters)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, CorrectDerivativeForAdditionalTerm)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, CorrectDerivativeForGaussianRepulsionIfParametersGiven)
	Scine::Sparrow::TEST_F (APM6PairwiseRepulsion, CorrectDerivativeForStandardParenthesis)

Detailed Description

Copyright

This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory of Physical Chemistry, Reiher Group.
See LICENSE.txt for details.