File PM6PairwiseRepulsion.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 PM6PairwiseRepulsion

#include <PM6PairwiseRepulsion.h>

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

Public Functions

PM6PairwiseRepulsion(const AtomicParameters &A, const AtomicParameters &B, const PM6DiatomicParameters &AB)¶

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> additionalTerm(double R) const¶

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

template<Utils::derivOrder O> Utils::AutomaticDifferentiation::Value1DType<O> gaussianRepulsion(const AtomicParameters &P, 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¶

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

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

template<Utils::derivOrder O> Utils::AutomaticDifferentiation::Value1DType<O> SiOParenthesis(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 double cOfAdditiveTerm¶

const double exponentCoefficient¶

const double furtherExponentCC¶

const double distanceSiO¶

const double factorCC¶

const double factorSiO¶

const AtomicParameters &pA_¶

const AtomicParameters &pB_¶

const PM6DiatomicParameters &pAB_¶

double repulsionEnergy_¶

Eigen::RowVector3d repulsionGradient_¶

Utils::AutomaticDifferentiation::Second3D repulsionHessian_¶