File ScfFock.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 ScfFock : public ElectronicContributionCalculator

#include <ScfFock.h>

Implementation of FockMatrixCalculator for SCF-type DFTB methods.

Subclassed by Scine::Sparrow::dftb::SecondOrderFock, Scine::Sparrow::dftb::ThirdOrderFock

Public Functions

ScfFock(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)

void initialize()

void calculateDensityDependentPart(Utils::derivOrder order)

void calculateDensityIndependentPart(Utils::derivOrder order)

Utils::SpinAdaptedMatrix getMatrix() const

void finalize(Utils::derivOrder order)

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.

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.

Protected Functions

int getNumberAtoms() const

void populationAnalysis()

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

adds the derivatives for the first, second atomic and second full types.

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

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

Protected Attributes

ZeroOrderMatricesCalculator &zeroOrderMatricesCalculator_

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_

SDFTB spinDFTB

Eigen::MatrixXd HXoverS_

Eigen::MatrixXd H0_

Eigen::MatrixXd correctionToFock

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

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

Private Functions

virtual void completeH() = 0

virtual void constructG(Utils::derivOrder order) = 0