File PairwiseRepulsion.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace dftb

Functions

template<>
Utils::AutomaticDifferentiation::DerivativeType<Utils::derivativeType::first> getDerivative<Utils::derivativeType::first>() const

template<>
Utils::AutomaticDifferentiation::DerivativeType<Utils::derivativeType::second_atomic> getDerivative<Utils::derivativeType::second_atomic>() const

template<>
Utils::AutomaticDifferentiation::DerivativeType<Utils::derivativeType::second_full> getDerivative<Utils::derivativeType::second_full>() const

class PairwiseRepulsion

Public Functions

PairwiseRepulsion(const RepulsionParameters &repulsionPars)

void calculate(const Eigen::Ref<Eigen::Vector3d> &R, Utils::derivOrder order)

double getRepulsionEnergy() const

template<Utils::derivativeType O>
Utils::AutomaticDifferentiation::DerivativeType<O> getDerivative() const

Private Functions

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value1DType<O> calculateRepulsion(double r) const

Private Members

const RepulsionParameters &repulsionPars_

double repulsionEnergy_ = 0

Eigen::RowVector3d repulsionGradient_

Utils::AutomaticDifferentiation::Second3D repulsionHessian_