File Repulsion.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

class Repulsion : public RepulsionCalculator

Public Types

using PairRepulsion = std::unique_ptr<dftb::PairwiseRepulsion>

using Container = std::vector<std::vector<PairRepulsion>>

Public Functions

Repulsion(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const DFTBCommon::DiatomicParameterContainer &diatomicParameters)

~Repulsion()

void initialize()

void calculateRepulsion(Utils::derivOrder order)

double getRepulsionEnergy() const

void addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const

void addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::second_atomic> &derivatives) const

void addRepulsionDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::second_full> &derivatives) const

Private Functions

template<Utils::derivativeType O>
void addRepulsionDerivativesImpl(Utils::AutomaticDifferentiation::DerivativeContainerType<O> &derivatives) const

void calculatePairRepulsion(int i, int j, Utils::derivOrder order)

void initializePair(int i, int j)

Private Members

int nAtoms_

Container pairRepulsions_

const Utils::ElementTypeCollection &elements_

const Utils::PositionCollection &positions_

const DFTBCommon::DiatomicParameterContainer &diatomicParameters_