File ThirdOrderFock.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 ThirdOrderFock : public Scine::Sparrow::dftb::ScfFock

#include <ThirdOrderFock.h>

Implementation of FockMatrixCalculator for DFTB3.

It calculates the electronic contributions to the energy and their derivatives with respect to the nuclear cartesian coordinates.

Public Functions

ThirdOrderFock(ZeroOrderMatricesCalculator &matricesCalculator, const Utils::ElementTypeCollection &elements, const Utils::PositionCollection &positions, const DFTBCommon::AtomicParameterContainer &atomicPar, const DFTBCommon::DiatomicParameterContainer &diatomicPar, const Utils::DensityMatrix &densityMatrix, const Eigen::MatrixXd &energyWeightedDensityMatrix, std::vector<double> &atomicCharges, const std::vector<double> &coreCharges, const Utils::AtomsOrbitalsIndexes &aoIndexes, const Eigen::MatrixXd &overlapMatrix, const bool &unrestrictedCalculationRunning): Constructor, calls the ScfFock constructor and sets zeta to 4.0.

void initialize(): Calls ScfFock::initialize() and initializes the gamma, Gamma and the matrices containing the derivatives.

double calculateElectronicEnergy() const: Sums up the electronic energy contributions of the zeroth, first and second order Hamiltonian corrections.

void addDerivatives(Utils::AutomaticDifferentiation::DerivativeContainerType<Utils::derivativeType::first> &derivatives) const: calculates automatically the derivatives of the energy with respect to the nuclear cartesian coordinates.

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

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

Private Functions

template<Utils::derivOrder O> void gammah(int a, int b, Utils::AutomaticDifferentiation::Value1DType<O> &gamma, Utils::AutomaticDifferentiation::Value1DType<O> &Gab, Utils::AutomaticDifferentiation::Value1DType<O> &Gba) const¶

template<Utils::derivOrder O> void hFactor(double Ua, double Ub, const Utils::AutomaticDifferentiation::Value1DType<O> &R, Utils::AutomaticDifferentiation::Value1DType<O> &h, Utils::AutomaticDifferentiation::Value1DType<O> &dhdU) const¶

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

Private Members