File PM6RepulsionEnergy.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 nddo

class PM6RepulsionEnergy : public RepulsionCalculator

#include <PM6RepulsionEnergy.h>

This class sums up the core-core repulsion energies and the corresponding derivatives with respect to the nuclear cartesian coordinate between all pairs of cores.

It inherits from Utils::RepulsionCalculator in order for it to work with the LCAO/SCFMethod polymorphic system.

Public Types

using pairRepulsion_t = std::unique_ptr<PM6PairwiseRepulsion>

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

Public Functions

PM6RepulsionEnergy(const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const ElementParameters &elementParameters, const ElementPairParameters &pairParameters)

Constructor.

~PM6RepulsionEnergy()

Overrides virtual base class desctructor with default implementation.

void initialize()

Initializes the core-core repulsion pairs.

void calculateRepulsion(Utils::derivOrder order)

Starts the calculation of the core-core repulsion up to the.

Parameters

• order: derivative order.

double getRepulsionEnergy() const

Sums up all the single core-core contributions to return the overall core-core repulsion energy.

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

Functions calculating the core-core derivative contributions up to the corresponding derivative order.

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

const ElementParameters &elementParameters_

const ElementPairParameters &pairParameters_

Container rep_

int nAtoms_

const Utils::ElementTypeCollection &elementTypes_

const Utils::PositionCollection &positions_