Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::ZeroOrderFock Class Reference

#include <ZeroOrderFock.h>

Inheritance diagram for Scine::Sparrow::dftb::ZeroOrderFock:
Inheritance graph
Collaboration diagram for Scine::Sparrow::dftb::ZeroOrderFock:
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Public Member Functions

 ZeroOrderFock (ZeroOrderMatricesCalculator &matricesCalculator, const Utils::SingleParticleEnergies &singleParticleEnergies, const Eigen::MatrixXd &energyWeightedDensityMatrix, const int &nElectrons)
 
void initialize () override
 
void calculateDensityIndependentPart (Utils::DerivativeOrder order) override
 
void calculateDensityDependentPart (Utils::DerivativeOrder order) override
 
void finalize (Utils::DerivativeOrder) override
 
Utils::SpinAdaptedMatrix getMatrix () const override
 
double calculateElectronicEnergy () const override
 
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::First > &derivatives) const override
 
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondAtomic > &derivatives) const override
 
void addDerivatives (Utils::AutomaticDifferentiation::DerivativeContainerType< Utils::Derivative::SecondFull > &derivatives) const override
 
void addDensityDependentElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final
 
void addDensityIndependentElectronicContribution (std::shared_ptr< Utils::AdditiveElectronicContribution > contribution) final
 
- Public Member Functions inherited from Scine::Utils::ElectronicContributionCalculator
virtual void addDensityDependentElectronicContribution (std::shared_ptr< AdditiveElectronicContribution > contribution)=0
 
virtual void addDensityIndependentElectronicContribution (std::shared_ptr< AdditiveElectronicContribution > contribution)=0
 

Detailed Description

Implementation of FockMatrixCalculator for DFTB0.

Member Function Documentation

void Scine::Sparrow::dftb::ZeroOrderFock::addDensityDependentElectronicContribution ( std::shared_ptr< Utils::AdditiveElectronicContribution >  contribution)
final

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 Scine::Sparrow::dftb::ZeroOrderFock::addDensityIndependentElectronicContribution ( std::shared_ptr< Utils::AdditiveElectronicContribution >  contribution)
final

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

The documentation for this class was generated from the following files: