File MNDOPairwiseRepulsion.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

Functions

template<>
Utils::AutomaticDifferentiation::Value1DType<Utils::derivOrder::zero> integral<Utils::derivOrder::zero>(double R) const

template<>
Utils::AutomaticDifferentiation::Value1DType<Utils::derivOrder::one> integral<Utils::derivOrder::one>(double R) const

template<>
Utils::AutomaticDifferentiation::Value1DType<Utils::derivOrder::two> integral<Utils::derivOrder::two>(double R) const

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 MNDOPairwiseRepulsion

#include <MNDOPairwiseRepulsion.h>

This class calculates the core-core repulsion between two atoms.

Public Functions

MNDOPairwiseRepulsion(const AtomicParameters &A, const AtomicParameters &B)

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

double getRepulsionEnergy() const

Eigen::RowVector3d getRepulsionGradient() const

Utils::AutomaticDifferentiation::Second3D getRepulsionHessian() const

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

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

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value1DType<O> baseTerm(double R) const

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value1DType<O> parenthesisValue(double R) const

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value1DType<O> standardParenthesis(double R) const

Private Functions

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value1DType<O> radius(double R) const

template<Utils::derivOrder O>
Utils::AutomaticDifferentiation::Value1DType<O> integral(double R) const

Private Members

const AtomicParameters &pA_

const AtomicParameters &pB_

double repulsionEnergy_

Eigen::RowVector3d repulsionGradient_

Utils::AutomaticDifferentiation::Second3D repulsionHessian_