SCINE
SCINE:
What is SCINE?
SPARROW:
Introduction
License and Copyright Information
Installation and Usage
How to Cite
Support and Contact
User Manual
READUCT:
Introduction
License and Copyright Information
Installation and Usage
How to Cite
Support and Contact
User Manual
API REFERENCES:
General Concepts
Core API
Utilities API
Class list
Class Scine::Utils::AFIROptimizer
Class Scine::Utils::AFIROptimizerBase
Class Scine::Utils::AFIROptimizerSettings
Class Scine::Utils::Abstract
Class Scine::Utils::Atom
Class Scine::Utils::AtomCollection
Class Scine::Utils::AtomCollection::AtomCollectionIterator
Class Scine::Utils::AtomicGTOs
Class Scine::Utils::AtomicSecondDerivativeCollection
Class Scine::Utils::AtomsOrbitalsIndexes
Class Scine::Utils::AutomaticDifferentiation::First1D
Class Scine::Utils::AutomaticDifferentiation::First3D
Class Scine::Utils::AutomaticDifferentiation::FirstBase
Class Scine::Utils::AutomaticDifferentiation::FirstND
Class Scine::Utils::AutomaticDifferentiation::Second1D
Class Scine::Utils::AutomaticDifferentiation::Second3D
Class Scine::Utils::AvailableMethods
Class Scine::Utils::Bofill
Class Scine::Utils::BondDetector
Class Scine::Utils::BondDetectorRadii
Class Scine::Utils::BondOrderCollection
Class Scine::Utils::Charge_Simple
Class Scine::Utils::ChemicalFileHandler
Class Scine::Utils::CloneInterface
Class Scine::Utils::CloneInterface< Abstract< Derived >, Bases…>
Class Scine::Utils::Constants::ElementDataSingleton
Class Scine::Utils::Constants::ElementDataSingleton::ElementData
Class Scine::Utils::Constants::ElementDataSingleton::ElementData::DataNotAvailable
Class Scine::Utils::ConvergenceCheck
Class Scine::Utils::ConvergenceChecker
Class Scine::Utils::DensityMatrix
Class Scine::Utils::DensityMatrixGuessCalculator
Class Scine::Utils::DensityMatrixIO
Class Scine::Utils::DiisError
Class Scine::Utils::Dipole
Class Scine::Utils::DipoleGradient
Class Scine::Utils::DipoleMatrix
Class Scine::Utils::Displacement
Class Scine::Utils::DisplacementCollection
Class Scine::Utils::ECQPP
Class Scine::Utils::Ediis
Class Scine::Utils::EdiisCoefficientOptimizer
Class Scine::Utils::EdiisDiisModifier
Class Scine::Utils::EdiisModifier
Class Scine::Utils::EigenvectorFollowing
Class Scine::Utils::ElectronicContributionCalculator
Class Scine::Utils::ElectronicEnergyCalculator
Class Scine::Utils::ElementInfo
Class Scine::Utils::ElementSymbolNotFound
Class Scine::Utils::ElementTypeCollection
Class Scine::Utils::EmptyStatesHandlerContainer
Class Scine::Utils::ExternalQC::EmptyStateException
Class Scine::Utils::ExternalQC::Exception
Class Scine::Utils::ExternalQC::ExternalProgram
Class Scine::Utils::ExternalQC::InputFileCreator
Class Scine::Utils::ExternalQC::OrcaCalculator
Class Scine::Utils::ExternalQC::OrcaHessianOutputParser
Class Scine::Utils::ExternalQC::OrcaMainOutputParser
Class Scine::Utils::ExternalQC::OrcaStatesHandler
Class Scine::Utils::ExternalQC::OutputFileParsingError
Class Scine::Utils::ExternalQC::StateNotAvailableException
Class Scine::Utils::ExternalQC::StateNotCompatibleException
Class Scine::Utils::ExternalQC::StateSavingException
Class Scine::Utils::ExternalQC::UnsuccessfulSystemCommand
Class Scine::Utils::FilesystemHelpers
Class Scine::Utils::Fock_Simple
Class Scine::Utils::FockDiis
Class Scine::Utils::FockDiisModifier
Class Scine::Utils::FormattedStreamHandler
Class Scine::Utils::FullSecondDerivativeCollection
Class Scine::Utils::GTF
Class Scine::Utils::GTOExpansion
Class Scine::Utils::GeometryOptimizer
Class Scine::Utils::GeometryOptimizerBase
Class Scine::Utils::GeometryOptimizerSettings
Class Scine::Utils::Gradient
Class Scine::Utils::GradientBasedCheck
Class Scine::Utils::GradientCollection
Class Scine::Utils::HessianMatrix
Class Scine::Utils::HessianUtilities
Class Scine::Utils::IOException
Class Scine::Utils::IRCOptimizer
Class Scine::Utils::IRCOptimizerBase
Class Scine::Utils::IRCOptimizerSettings
Class Scine::Utils::InvalidAtomCountSpecification
Class Scine::Utils::InvalidAtomSpecification
Class Scine::Utils::InvalidDimensionSizeException
Class Scine::Utils::InvalidFile
Class Scine::Utils::LBFGS
Class Scine::Utils::LCAOMethod
Class Scine::Utils::LcaoUtil::AufbauPrincipleOccupationGenerator
Class Scine::Utils::LcaoUtil::DensityMatrixBuilder
Class Scine::Utils::LcaoUtil::DensityMatrixGenerator
Class Scine::Utils::LcaoUtil::ElectronicOccupation
Class Scine::Utils::LcaoUtil::ElectronicOccupationGenerator
Class Scine::Utils::LcaoUtil::EnergyWeightedDensityMatrixBuilder
Class Scine::Utils::LcaoUtil::HFWaveFunctionOverlap
Class Scine::Utils::LcaoUtil::HomoLumoGapCalculator
Class Scine::Utils::LcaoUtil::HomoLumoGapException
Class Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation
Class Scine::Utils::Log
Class Scine::Utils::MOLStreamHandler
Class Scine::Utils::MatrixWithDerivatives
Class Scine::Utils::MethodIdentifier
Class Scine::Utils::MethodInitializer
Class Scine::Utils::MethodSpecifier
Class Scine::Utils::Methods::InitializationException
Class Scine::Utils::Methods::ParameterFileCannotBeOpenedException
Class Scine::Utils::Methods::ParameterFileIsInvalidException
Class Scine::Utils::Methods::ParametersDoNotExistForElementException
Class Scine::Utils::Methods::ParametersDoNotExistForElementPairException
Class Scine::Utils::MixerFactory
Class Scine::Utils::MolecularOrbitals
Class Scine::Utils::MolecularTrajectory
Class Scine::Utils::MolecularTrajectoryIO
Class Scine::Utils::MultipleScfSolutions::RandomOrbitalMixer
Class Scine::Utils::NativeFilenames
Class Scine::Utils::NewtonRaphson
Class Scine::Utils::NormalMode
Class Scine::Utils::NormalModeAnalyzer
Class Scine::Utils::NormalModesContainer
Class Scine::Utils::NumericalHessianCalculator
Class Scine::Utils::OSUtilsModule
Class Scine::Utils::OccupiedMolecularOrbitals
Class Scine::Utils::OpenBabelStreamHandler
Class Scine::Utils::Optimizer
Class Scine::Utils::OrcaCalculatorSettings
Class Scine::Utils::OverlapCalculator
Class Scine::Utils::Position
Class Scine::Utils::PositionCollection
Class Scine::Utils::PropertyList
Class Scine::Utils::PropertyNotPresentException
Class Scine::Utils::QuaternionFit
Class Scine::Utils::RepulsionCalculator
Class Scine::Utils::Results
Class Scine::Utils::SCFMethod
Class Scine::Utils::SCFModifier
Class Scine::Utils::STO_nG
Class Scine::Utils::ScfConvergenceAccelerator
Class Scine::Utils::ScopedLocale
Class Scine::Utils::Settings
Class Scine::Utils::SingleParticleEnergies
Class Scine::Utils::SinglePointMethod
Class Scine::Utils::SpinAdaptedMatrix
Class Scine::Utils::State
Class Scine::Utils::StatesHandler
Class Scine::Utils::SteepestDescent
Class Scine::Utils::StrongType
Class Scine::Utils::StructuralCompletion
Class Scine::Utils::StructureDependentInitializer
Class Scine::Utils::UniqueIdentifier
Class Scine::Utils::UniqueRandomNumbersGenerator
Class Scine::Utils::UniversalSettings::AlreadyExistingDescriptorException
Class Scine::Utils::UniversalSettings::AlreadyExistingValueException
Class Scine::Utils::UniversalSettings::BoolDescriptor
Class Scine::Utils::UniversalSettings::CollectionListDescriptor
Class Scine::Utils::UniversalSettings::DescriptorCollection
Class Scine::Utils::UniversalSettings::DirectoryDescriptor
Class Scine::Utils::UniversalSettings::DoubleDescriptor
Class Scine::Utils::UniversalSettings::EmptyOptionListException
Class Scine::Utils::UniversalSettings::Exception
Class Scine::Utils::UniversalSettings::FileDescriptor
Class Scine::Utils::UniversalSettings::GenericDescriptor
Class Scine::Utils::UniversalSettings::GenericInstanceEditor
Class Scine::Utils::UniversalSettings::GenericInstanceEditorImpl
Class Scine::Utils::UniversalSettings::GenericInstanceEditorWithDefaultConstructor
Class Scine::Utils::UniversalSettings::GenericInstanceEditorWithDefaultConstructorImpl
Class Scine::Utils::UniversalSettings::GenericValue
Class Scine::Utils::UniversalSettings::InexistingDescriptorException
Class Scine::Utils::UniversalSettings::InexistingValueException
Class Scine::Utils::UniversalSettings::InformationOutput
Class Scine::Utils::UniversalSettings::IntDescriptor
Class Scine::Utils::UniversalSettings::IntListDescriptor
Class Scine::Utils::UniversalSettings::InvalidDescriptorConversionException
Class Scine::Utils::UniversalSettings::InvalidValueConversionException
Class Scine::Utils::UniversalSettings::OptionAlreadyExistsException
Class Scine::Utils::UniversalSettings::OptionDoesNotExistException
Class Scine::Utils::UniversalSettings::OptionListDescriptor
Class Scine::Utils::UniversalSettings::ParametrizedOptionListDescriptor
Class Scine::Utils::UniversalSettings::SettingDescriptor
Class Scine::Utils::UniversalSettings::SettingPopulator
Class Scine::Utils::UniversalSettings::StringDescriptor
Class Scine::Utils::UniversalSettings::StringListDescriptor
Class Scine::Utils::UniversalSettings::ValueCollection
Class Scine::Utils::UniversalSettings::ValueHasDifferentTypeException
Class Scine::Utils::VanDerWaalsBondDetector
Class Scine::Utils::XYZStreamHandler
Class Scine::Utils::YAMLParsingException
Class derivOrder
Class derivativeType
Class Scine::Utils::Geometry::PrincipalMomentsOfInertia
Class Scine::Utils::Log::ChainedLogger
Struct list
File list
Namespace list
Sparrow API
ReaDuct API
SCINE
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Class Scine::Utils::LcaoUtil::AufbauPrincipleOccupationGenerator
View page source
Class Scine::Utils::LcaoUtil::AufbauPrincipleOccupationGenerator
¶
class
AufbauPrincipleOccupationGenerator
:
public
Scine
::
Utils
::
LcaoUtil
::
ElectronicOccupationGenerator
¶