File ZeroOrderFock.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 ZeroOrderFock : public ElectronicContributionCalculator

#include <ZeroOrderFock.h>

Implementation of FockMatrixCalculator for DFTB0.

Public Functions

ZeroOrderFock(ZeroOrderMatricesCalculator &matricesCalculator, const Utils::SingleParticleEnergies &singleParticleEnergies, const Eigen::MatrixXd &energyWeightedDensityMatrix, const int &nElectrons)

void initialize()

void calculateDensityIndependentPart(Utils::derivOrder order)

void calculateDensityDependentPart(Utils::derivOrder order)

void finalize(Utils::derivOrder)

Utils::SpinAdaptedMatrix getMatrix() const

double calculateElectronicEnergy() const

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

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

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

void addDensityDependentElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution)

This function adds an additive electronic contribution to the Hamiltonian that will be evaluated each SCF iteration.

At zero order no SCF is done. This just calls the density independent version

void addDensityIndependentElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution)

This function adds an additive electronic contribution to the Hamiltonian that will be evaluated once per single-point calculation.

Private Members

ZeroOrderMatricesCalculator &matricesCalculator_

const Utils::SingleParticleEnergies &singleParticleEnergies_

const Eigen::MatrixXd &energyWeightedDensityMatrix_

const int &nElectrons_

std::vector<std::shared_ptr<Utils::AdditiveElectronicContribution>> densityIndependentContributions_