Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::dftb::DFTB0 Class Reference
Inheritance diagram for Scine::Sparrow::dftb::DFTB0:
Collaboration diagram for Scine::Sparrow::dftb::DFTB0:
Public Member Functions
void
initializeFromParameterPath
(const std::string &path)
std::shared_ptr<
DFTBCommon
>
getInitializer
() const
Eigen::MatrixXd
calculateGammaMatrix
() const
std::shared_ptr< Eigen::VectorXd >
calculateSpinConstantVector
() const
Public Member Functions inherited from
Scine::Utils::LcaoMethod
virtual void
initialize
()
void
calculate
(Utils::Derivative d,
Core::Log
&log) override
bool
basisSetIsOrthogonal
() const
bool
solvesOnlyOccupiedManifold
() const
double
getHomoLumoGap
() const
const
AtomsOrbitalsIndexes
&
getAtomsOrbitalsIndexesHolder
() const
const
SingleParticleEnergies
&
getSingleParticleEnergies
() const
const
LcaoUtils::ElectronicOccupation
&
getElectronicOccupation
() const
void
setElectronicOccupationGenerator
(std::unique_ptr<
LcaoUtils::ElectronicOccupationGenerator
> &&electronicOccupationSetter)
void
addElectronicContribution
(std::shared_ptr<
AdditiveElectronicContribution
> contribution)
void
initializeStructure
(const
Utils::ElementTypeCollection
&elements, const
Utils::PositionCollection
&positions)
void
initializeStructure
(const
Utils::ElementTypeCollection
&elements)
void
setPositions
(
Utils::PositionCollection
positions)
const
Utils::PositionCollection
&
getPositions
() const
const
Utils::GradientCollection
&
getGradients
() const
const
Utils::AtomicSecondDerivativeCollection
&
getAtomicSecondDerivatives
() const
const
Utils::FullSecondDerivativeCollection
&
getFullSecondDerivatives
() const
const
Utils::ElementTypeCollection
&
getElementTypes
() const
bool
canCalculateSecondDerivatives
() const
const
Utils::BondOrderCollection
&
getBondOrderCollection
() const
double
getEnergy
() const
void
setEnergy
(double energy)
Additional Inherited Members
Protected Member Functions inherited from
Scine::Utils::LcaoMethod
void
resizeLcaoMethodMatrices
()
void
resizeRealTimeMethodMembers
()
The documentation for this class was generated from the following files:
src/Sparrow/Sparrow/Implementations/Dftb/Dftb0/
DFTB0.h
src/Sparrow/Sparrow/Implementations/Dftb/Dftb0/
DFTB0.cpp
Scine
Sparrow
dftb
DFTB0
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