Utilities API¶
- Class list
- Class MDPositionUpdater
- Class Scine::Utils::Abstract
- Class Scine::Utils::AdditiveElectronicContribution
- Class Scine::Utils::AfirOptimizer
- Class Scine::Utils::AfirOptimizerBase
- Class Scine::Utils::AfirOptimizerSettings
- 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::BSplines::BSpline
- Class Scine::Utils::BSplines::BSplineBasis
- Class Scine::Utils::BSplines::BSplineTools
- Class Scine::Utils::BSplines::Coefficients
- Class Scine::Utils::BSplines::ControlPolygonGenerator
- Class Scine::Utils::BSplines::Exception
- Class Scine::Utils::BSplines::FixedEndsPenalizedLeastSquares
- Class Scine::Utils::BSplines::FixedEndsPenalizedLeastSquaresGenerator
- Class Scine::Utils::BSplines::Generator
- Class Scine::Utils::BSplines::IncompatibleKnotVectorsForDimensionalMerge
- Class Scine::Utils::BSplines::InterpolationGenerator
- Class Scine::Utils::BSplines::InvalidSplitDimension
- Class Scine::Utils::BSplines::KnotInserter
- Class Scine::Utils::BSplines::LinearInterpolator
- Class Scine::Utils::BSplines::LooseEndsPenalizedLeastSquares
- Class Scine::Utils::BSplines::LooseEndsPenalizedLeastSquaresGenerator
- Class Scine::Utils::BSplines::MolecularSpline
- Class Scine::Utils::BSplines::Splitter
- Class Scine::Utils::BSplines::UnavailableDerivativeException
- Class Scine::Utils::Bfgs
- Class Scine::Utils::Bofill
- Class Scine::Utils::BondDetector
- Class Scine::Utils::BondDetectorRadii
- Class Scine::Utils::BondOrderCollection
- Class Scine::Utils::ChargeSimple
- 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::ConvergenceAcceleratorFactory
- Class Scine::Utils::ConvergenceCheck
- Class Scine::Utils::ConvergenceChecker
- Class Scine::Utils::DavidsonDiagonalizer
- Class Scine::Utils::DavidsonNotConvergedException
- Class Scine::Utils::DensityMatrix
- Class Scine::Utils::DensityMatrixGuessCalculator
- Class Scine::Utils::DensityMatrixIO
- Class Scine::Utils::Dftd3::Dftd3
- Class Scine::Utils::Dftd3::Dftd3Atom
- Class Scine::Utils::Dftd3::Dftd3Parameters
- Class Scine::Utils::Dftd3::Dftd3ReferencePairs
- Class Scine::Utils::DiisError
- Class Scine::Utils::Dimer
- 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::EulerMD
- Class Scine::Utils::ExternalQC::EmptyStateException
- Class Scine::Utils::ExternalQC::Exception
- Class Scine::Utils::ExternalQC::ExternalProgram
- Class Scine::Utils::ExternalQC::GaussianCalculator
- Class Scine::Utils::ExternalQC::GaussianCalculatorSettings
- Class Scine::Utils::ExternalQC::GaussianInputFileCreator
- Class Scine::Utils::ExternalQC::GaussianOutputParser
- Class Scine::Utils::ExternalQC::OrcaCalculator
- Class Scine::Utils::ExternalQC::OrcaCalculatorSettings
- Class Scine::Utils::ExternalQC::OrcaHessianOutputParser
- Class Scine::Utils::ExternalQC::OrcaInputFileCreator
- Class Scine::Utils::ExternalQC::OrcaMainOutputParser
- Class Scine::Utils::ExternalQC::OutputFileParsingError
- Class Scine::Utils::ExternalQC::StateSavingException
- Class Scine::Utils::ExternalQC::UnsuccessfulSystemCommand
- Class Scine::Utils::FilesystemHelpers
- Class Scine::Utils::FockDiis
- Class Scine::Utils::FockDiisModifier
- Class Scine::Utils::FockSimple
- Class Scine::Utils::FormattedStreamHandler
- Class Scine::Utils::FullSecondDerivativeCollection
- Class Scine::Utils::GaussianModule
- Class Scine::Utils::Gdiis
- 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::Gtf
- Class Scine::Utils::GtoExpansion
- Class Scine::Utils::HessianMatrix
- Class Scine::Utils::HessianUtilities
- Class Scine::Utils::IOException
- Class Scine::Utils::IRCOptimizerSettings
- Class Scine::Utils::IndirectPreconditionerEvaluator
- Class Scine::Utils::IndirectSigmaVectorEvaluator
- Class Scine::Utils::InternalCoordinates
- Class Scine::Utils::InvalidAtomCountSpecification
- Class Scine::Utils::InvalidAtomSpecification
- Class Scine::Utils::InvalidDavidsonInputException
- Class Scine::Utils::InvalidDavidsonTypeException
- Class Scine::Utils::InvalidDimensionSizeException
- Class Scine::Utils::InvalidFile
- Class Scine::Utils::InvalidSigmaVectorEvaluator
- Class Scine::Utils::IrcOptimizer
- Class Scine::Utils::IrcOptimizerBase
- Class Scine::Utils::Lbfgs
- Class Scine::Utils::LcaoMethod
- Class Scine::Utils::LcaoUtils::AufbauPrincipleOccupationGenerator
- Class Scine::Utils::LcaoUtils::DensityMatrixBuilder
- Class Scine::Utils::LcaoUtils::DensityMatrixGenerator
- Class Scine::Utils::LcaoUtils::ElectronicOccupation
- Class Scine::Utils::LcaoUtils::ElectronicOccupationGenerator
- Class Scine::Utils::LcaoUtils::EnergyWeightedDensityMatrixBuilder
- Class Scine::Utils::LcaoUtils::HFWaveFunctionOverlap
- Class Scine::Utils::LcaoUtils::HomoLumoGapCalculator
- Class Scine::Utils::LcaoUtils::HomoLumoGapException
- Class Scine::Utils::LcaoUtils::MolecularOrbitalsManipulation
- Class Scine::Utils::LeapFrogMD
- Class Scine::Utils::LevenbergMarquardt
- Class Scine::Utils::Log
- Class Scine::Utils::MDIntegrator
- Class Scine::Utils::MatrixWithDerivatives
- 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::MolStreamHandler
- Class Scine::Utils::MolecularDynamics
- Class Scine::Utils::MolecularDynamicsSettings
- Class Scine::Utils::MolecularOrbitals
- Class Scine::Utils::MolecularTrajectory
- Class Scine::Utils::MolecularTrajectoryIO
- Class Scine::Utils::NativeFilenames
- Class Scine::Utils::NewtonRaphson
- Class Scine::Utils::NoStateHandableObjectPresent
- Class Scine::Utils::NormalMode
- Class Scine::Utils::NormalModeAnalyzer
- Class Scine::Utils::NormalModesContainer
- Class Scine::Utils::NumericalHessianCalculator
- Class Scine::Utils::OccupiedMolecularOrbitals
- Class Scine::Utils::OctupoleMatrix
- Class Scine::Utils::OpenBabelStreamHandler
- Class Scine::Utils::Optimizer
- Class Scine::Utils::OrbitalPerturbation::RandomOrbitalMixer
- Class Scine::Utils::OrcaModule
- Class Scine::Utils::OverlapCalculator
- Class Scine::Utils::Position
- Class Scine::Utils::PositionCollection
- Class Scine::Utils::PreconditionerEvaluator
- Class Scine::Utils::PropertyList
- Class Scine::Utils::PropertyNotPresentException
- Class Scine::Utils::QuadrupoleMatrix
- Class Scine::Utils::QuaternionFit
- Class Scine::Utils::RepulsionCalculator
- Class Scine::Utils::Results
- Class Scine::Utils::ResultsAutoCompleter
- Class Scine::Utils::ScfConvergenceAccelerator
- Class Scine::Utils::ScfMethod
- Class Scine::Utils::ScfModifier
- Class Scine::Utils::ScopedLocale
- Class Scine::Utils::Settings
- Class Scine::Utils::SigmaVectorEvaluator
- Class Scine::Utils::SingleParticleEnergies
- Class Scine::Utils::SinglePointMethod
- Class Scine::Utils::SlaterToGaussian
- Class Scine::Utils::SpinAdaptedMatrix
- Class Scine::Utils::StatesHandler
- Class Scine::Utils::SteepestDescent
- Class Scine::Utils::StrongType
- Class Scine::Utils::StructuralCompletion
- Class Scine::Utils::StructureDependentInitializer
- Class Scine::Utils::Tensor33
- Class Scine::Utils::ThermochemistryCalculator
- 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::UnrestrictedCalculationNotAvailableException
- Class Scine::Utils::UpdateFunctionManagerBase
- Class Scine::Utils::VanDerWaalsBondDetector
- Class Scine::Utils::VectorDerivatives3D
- Class Scine::Utils::VelocityVerletMD
- Class Scine::Utils::XyzStreamHandler
- Class Scine::Utils::YAMLParsingException
- Class derivOrder
- Class derivativeType
- Class Scine::Utils::Geometry::PrincipalMomentsOfInertia
- Class Scine::Utils::Log::ChainedLogger
- Struct list
- Struct Functor
- Struct Scine::Utils::AutomaticDifferentiation::Value1DOrder
- Struct Scine::Utils::AutomaticDifferentiation::Value1DOrder< derivOrder::one >
- Struct Scine::Utils::AutomaticDifferentiation::Value1DOrder< derivOrder::two >
- Struct Scine::Utils::AutomaticDifferentiation::Value3DOrder
- Struct Scine::Utils::AutomaticDifferentiation::Value3DOrder< derivOrder::one >
- Struct Scine::Utils::AutomaticDifferentiation::Value3DOrder< derivOrder::two >
- Struct Scine::Utils::ChemicalFileHandler::FileInaccessibleException
- Struct Scine::Utils::ConvergenceAcceleratorFactory::MixerDescriptor
- Struct Scine::Utils::CouplingMatrix
- Struct Scine::Utils::ElectronicTransitionResult
- Struct Scine::Utils::ElementInfo::IsotopeData
- Struct Scine::Utils::ExternalQC::OrcaState
- Struct Scine::Utils::FormattedStreamHandler::FormatMismatchException
- Struct Scine::Utils::FormattedStreamHandler::FormatUnsupportedException
- Struct Scine::Utils::FormattedStreamHandler::NoBondInformationException
- Struct Scine::Utils::LcaoUtils::MolecularOrbitalsManipulation::DeprecatedMix
- Struct Scine::Utils::LcaoUtils::MolecularOrbitalsManipulation::DeprecatedSwap
- Struct Scine::Utils::LcaoUtils::MolecularOrbitalsManipulation::Mix
- Struct Scine::Utils::LcaoUtils::MolecularOrbitalsManipulation::Swap
- Struct Scine::Utils::LevenbergMarquardt::LMFunctor
- Struct Scine::Utils::MatrixWithDerivatives::MatrixType
- Struct Scine::Utils::MatrixWithDerivatives::MatrixType< derivOrder::one >
- Struct Scine::Utils::MatrixWithDerivatives::MatrixType< derivOrder::two >
- Struct Scine::Utils::PropertyType
- Struct Scine::Utils::SettingsNames::Directness
- Struct Scine::Utils::SettingsNames::LogLevels
- Struct Scine::Utils::SettingsNames::ScfMixers
- Struct Scine::Utils::SettingsNames::SpinBlocks
- Struct Scine::Utils::SpinAdaptedElectronicTransitionResult
- Struct Scine::Utils::ThermochemicalComponentsContainer
- Struct Scine::Utils::ThermochemicalContainer
- Struct Scine::Utils::UniversalSettings::ParametrizedOptionValue
- File list
- File AdditiveElectronicContribution.h
- File AfirOptimizer.h
- File AfirOptimizerBase.h
- File AfirOptimizerSettings.h
- File Atom.h
- File AtomCollection.h
- File AtomicGtos.h
- File AtomicSecondDerivativeCollection.h
- File AtomsOrbitalsIndexes.h
- File AufbauPrincipleOccupationGenerator.h
- File AutomaticDifferentiationHelpers.h
- File AutomaticDifferentiationTypesHelper.h
- File BSpline.h
- File BSplineBasis.h
- File BSplineTools.h
- File Bfgs.h
- File Bofill.h
- File BondDetector.h
- File BondDetectorRadii.h
- File BondOrderCollection.h
- File BoolDescriptor.h
- File CalculatorBasics.h
- File ChargeSimple.h
- File ChemicalFileHandler.h
- File CloneInterface.h
- File Coefficients.h
- File CollectionListDescriptor.h
- File Constants.h
- File ControlPointDerivatives.h
- File ControlPolygonGenerator.h
- File ConvergenceAcceleratorFactory.h
- File ConvergenceCheck.h
- File ConvergenceChecker.h
- File DavidsonDiagonalizer.h
- File DensityMatrix.h
- File DensityMatrixBuilder.h
- File DensityMatrixGenerator.h
- File DensityMatrixGuessCalculator.h
- File DensityMatrixIO.h
- File DerivOrderEnum.h
- File DescriptorCollection.h
- File Dftd3.h
- File Dftd3Atom.h
- File Dftd3Parameters.h
- File Dftd3ReferencePairs.h
- File DiisError.h
- File Dimer.h
- File DipoleMatrix.h
- File DirectoryDescriptor.h
- File DoubleDescriptor.h
- File Ecqpp.h
- File Ediis.h
- File EdiisCoefficientOptimizer.h
- File EdiisDiisModifier.h
- File EdiisModifier.h
- File EigenvectorFollowing.h
- File ElectronicContributionCalculator.h
- File ElectronicEnergyCalculator.h
- File ElectronicOccupation.h
- File ElectronicOccupationGenerator.h
- File ElementData.h
- File ElementInfo.h
- File ElementTypes.h
- File EnergyWeightedDensityMatrixBuilder.h
- File EulerMD.h
- File ExternalProgram.h
- File Exceptions.h
- File FileDescriptor.h
- File FilesystemHelpers.h
- File First1D.h
- File First3D.h
- File FirstBase.h
- File FirstND.h
- File FixedEndsPenalizedLeastSquares.h
- File FixedEndsPenalizedLeastSquaresGenerator.h
- File FockDiis.h
- File FockDiisModifier.h
- File FockSimple.h
- File FormattedIOUtils.h
- File FormattedStreamHandler.h
- File FormattedString.h
- File FormulaGenerator.h
- File FullSecondDerivativeCollection.h
- File GaussianCalculator.h
- File GaussianCalculatorSettings.h
- File GaussianInputFileCreator.h
- File GaussianModule.h
- File GaussianOutputParser.h
- File Gdiis.h
- File Generator.h
- File GeneratorUtils.h
- File GenericDescriptor.h
- File GenericInstanceEditor.h
- File GenericValue.h
- File Geometry.h
- File GeometryOptimizer.h
- File GeometryUtilities.h
- File GradientBasedCheck.h
- File Gtf.h
- File GtoExpansion.h
- File HFWaveFunctionOverlap.h
- File HessianUtilities.h
- File HomoLumoGapCalculator.h
- File IOExceptions.h
- File IndirectPreconditionerEvaluator.h
- File IndirectSigmaVectorEvaluator.h
- File InformationOutput.h
- File IntDescriptor.h
- File IntListDescriptor.h
- File InternalCoordinates.h
- File InterpolationGenerator.h
- File IrcOptimizer.h
- File KnotInserter.h
- File Lbfgs.h
- File LcaoMethod.h
- File LcaoUtils.h
- File LeapFrogMD.h
- File LevenbergMarquardt.h
- File LinearInterpolator.h
- File Logger.h
- File LooseEndsPenalizedLeastSquares.h
- File LooseEndsPenalizedLeastSquaresGenerator.h
- File MDIntegrator.h
- File Exceptions.h
- File MatrixWithDerivatives.h
- File MethodExceptions.h
- File MethodsHelpers.h
- File MethodsTypesHelper.h
- File MolStreamHandler.h
- File MolecularDynamics.h
- File MolecularDynamicsSettings.h
- File MolecularOrbitals.h
- File MolecularOrbitalsManipulation.h
- File MolecularSpline.h
- File MolecularTrajectory.h
- File MolecularTrajectoryIO.h
- File NativeFilenames.h
- File NewtonRaphson.h
- File NormalMode.h
- File NormalModeAnalyzer.h
- File NormalModesContainer.h
- File NumericalHessianCalculator.h
- File OccupiedMolecularOrbitals.h
- File OctupoleMatrix.h
- File OpenBabelStreamHandler.h
- File Optimizer.h
- File OptionListDescriptor.h
- File OrcaCalculator.h
- File OrcaCalculatorSettings.h
- File OrcaHessianOutputParser.h
- File OrcaInputFileCreator.h
- File OrcaMainOutputParser.h
- File OrcaModule.h
- File OrcaState.h
- File OverlapCalculator.h
- File ParametrizedOptionListDescriptor.h
- File ParametrizedOptionValue.h
- File PreconditionerEvaluator.h
- File PropertyList.h
- File QuadrupoleMatrix.h
- File QuaternionFit.h
- File RandomOrbitalMixer.h
- File Regex.h
- File RepulsionCalculator.h
- File Results.h
- File ResultsAutoCompleter.h
- File ScfConvergenceAccelerator.h
- File ScfMethod.h
- File ScfModifier.h
- File ScopedLocale.h
- File Second1D.h
- File Second3D.h
- File SettingDescriptor.h
- File SettingPopulator.h
- File Settings.h
- File SettingsNames.h
- File SigmaVectorEvaluator.h
- File SingleParticleEnergies.h
- File SinglePointMethod.h
- File SlaterToGaussian.h
- File SpinAdaptedEigenContainer.h
- File SpinAdaptedMatrix.h
- File Splitter.h
- File StatesHandler.h
- File SteepestDescent.h
- File StringDescriptor.h
- File StringListDescriptor.h
- File StrongType.h
- File StructuralCompletion.h
- File StructureDependentInitializer.h
- File Tensor33.h
- File ThermochemistryCalculator.h
- File TypeDefinitions.h
- File Typenames.h
- File UniqueIdentifier.h
- File UniqueRandomNumbersGenerator.h
- File Exceptions.h
- File UpdateFunctionManagerBase.h
- File ValueCollection.h
- File VanDerWaalsBondDetector.h
- File VectorDerivatives3D.h
- File VelocityVerletMD.h
- File XyzStreamHandler.h
- File Yaml.h
- Namespace list
- Namespace Scine
- Namespace Scine::Core
- Namespace Scine::Utils
- Namespace Scine::Utils::AutomaticDifferentiation
- Namespace Scine::Utils::BSplines
- Namespace Scine::Utils::BSplines::ControlPointDerivatives
- Namespace Scine::Utils::BSplines::GeneratorUtils
- Namespace Scine::Utils::Constants
- Namespace Scine::Utils::Dftd3
- Namespace Scine::Utils::ExternalQC
- Namespace Scine::Utils::ExternalQC::SettingsNames
- Namespace Scine::Utils::Geometry
- Namespace Scine::Utils::LcaoUtils
- Namespace Scine::Utils::Methods
- Namespace Scine::Utils::OptionNames
- Namespace Scine::Utils::OrbitalPerturbation
- Namespace Scine::Utils::Regex
- Namespace Scine::Utils::SettingsNames
- Namespace Scine::Utils::Tests
- Namespace Scine::Utils::UniversalSettings
- Namespace Scine::Utils::detail