Namespace Scine::Sparrow::dftb

namespace dftb

Functions

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 DFTBTypeInitializer : public MethodInitializer

#include <DFTBTypeInitializer.h>

Common interface for the initializer of DFTB type methods.

Subclassed by Scine::Sparrow::dftb::DFTB0Initializer, Scine::Sparrow::dftb::DFTB2Initializer, Scine::Sparrow::dftb::DFTB3Initializer

struct RepulsionParameters

#include <RepulsionParameters.h>

DFTB parameters for the repulsion of an element pair.

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

class SecondOrderFock : public Scine::Sparrow::dftb::ScfFock

#include <SecondOrderFock.h>

Implementation of FockMatrixCalculator for DFTB2, the SCC-DFTB.

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

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.

class ZeroOrderFock : public ElectronicContributionCalculator

#include <ZeroOrderFock.h>

Implementation of FockMatrixCalculator for DFTB0.

class ZeroOrderMatricesCalculator

#include <ZeroOrderMatricesCalculator.h>

This class calculates the matrices resulting from the zeroth order expansion of the DFT energy for the DFTB methods.