MNDOPairwiseRepulsion.h File Reference

#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 <Utils/Math/AutomaticDifferentiation/MethodsHelpers.h>
#include <Utils/Typenames.h>
#include <Eigen/Core>

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Classes
class	Scine::Sparrow::nddo::MNDOPairwiseRepulsion
	This class calculates the core-core repulsion between two atoms. More...

Functions
template<>
Utils::AutomaticDifferentiation::Value1DType < Utils::DerivativeOrder::Zero >	Scine::Sparrow::nddo::MNDOPairwiseRepulsion::integral< Utils::DerivativeOrder::Zero > (double R) const
template<>
Utils::AutomaticDifferentiation::Value1DType < Utils::DerivativeOrder::One >	Scine::Sparrow::nddo::MNDOPairwiseRepulsion::integral< Utils::DerivativeOrder::One > (double R) const
template<>
Utils::AutomaticDifferentiation::Value1DType < Utils::DerivativeOrder::Two >	Scine::Sparrow::nddo::MNDOPairwiseRepulsion::integral< Utils::DerivativeOrder::Two > (double R) const
template<>
Utils::AutomaticDifferentiation::DerivativeType < Utils::Derivative::First >	Scine::Sparrow::nddo::MNDOPairwiseRepulsion::getDerivative< Utils::Derivative::First > () const
template<>
Utils::AutomaticDifferentiation::DerivativeType < Utils::Derivative::SecondAtomic >	Scine::Sparrow::nddo::MNDOPairwiseRepulsion::getDerivative< Utils::Derivative::SecondAtomic > () const
template<>
Utils::AutomaticDifferentiation::DerivativeType < Utils::Derivative::SecondFull >	Scine::Sparrow::nddo::MNDOPairwiseRepulsion::getDerivative< Utils::Derivative::SecondFull > () const

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.