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
  • 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::ExternalQC::OrcaState
  • Struct Scine::Utils::FormattedStreamHandler::FormatMismatchException
  • Struct Scine::Utils::FormattedStreamHandler::FormatUnsupportedException
  • Struct Scine::Utils::FormattedStreamHandler::NoBondInformationException
  • Struct Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation::DeprecatedMix
  • Struct Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation::DeprecatedSwap
  • Struct Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation::Mix
  • Struct Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation::Swap
  • Struct Scine::Utils::MatrixWithDerivatives::MatrixType
  • Struct Scine::Utils::MatrixWithDerivatives::MatrixType< Utils::derivOrder::one >
  • Struct Scine::Utils::MatrixWithDerivatives::MatrixType< Utils::derivOrder::two >
  • Struct Scine::Utils::MixerFactory::MixerDescriptor
  • Struct Scine::Utils::ScfOptions
  • Struct Scine::Utils::SettingsNames::LogLevels
  • Struct Scine::Utils::SettingsNames::SCFMixers
  • Struct Scine::Utils::UniversalSettings::ParametrizedOptionValue
• File list
  • File AFIROptimizer.h
  • File AFIROptimizerBase.h
  • File AFIROptimizerSettings.h
  • File Atom.h
  • File AtomCollection.h
  • File AtomicSecondDerivativeCollection.h
  • File AtomsOrbitalsIndexes.h
  • File AufbauPrincipleOccupationGenerator.h
  • File AutomaticDifferentiationHelpers.h
  • File AutomaticDifferentiationTypesHelper.h
  • File AvailableMethods.h
  • File Bofill.h
  • File BondDetector.h
  • File BondDetectorRadii.h
  • File BondOrderCollection.h
  • File BoolDescriptor.h
  • File CalculatorBasics.h
  • File ChemicalFileHandler.h
  • File CloneInterface.h
  • File CollectionListDescriptor.h
  • File Constants.h
  • File ConvergenceCheck.h
  • File ConvergenceChecker.h
  • File DensityMatrix.h
  • File DensityMatrixBuilder.h
  • File DensityMatrixGenerator.h
  • File DensityMatrixGuessCalculator.h
  • File DensityMatrixIO.h
  • File DerivOrderEnum.h
  • File DescriptorCollection.h
  • File DiisError.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 ExternalProgram.h
  • File Exceptions.h
  • File FileDescriptor.h
  • File FilesystemHelpers.h
  • File First1D.h
  • File First3D.h
  • File FirstBase.h
  • File FirstND.h
  • File FockDiis.h
  • File FockDiisModifier.h
  • File FormattedIOUtils.h
  • File FormattedStreamHandler.h
  • File FormulaGenerator.h
  • File FullSecondDerivativeCollection.h
  • File GTF.h
  • File GTOExpansion.h
  • File GenericDescriptor.h
  • File GenericInstanceEditor.h
  • File GenericValue.h
  • File Geometry.h
  • File GeometryOptimizer.h
  • File GeometryUtilities.h
  • File GradientBasedCheck.h
  • File HFWaveFunctionOverlap.h
  • File HessianUtilities.h
  • File HomoLumoGapCalculator.h
  • File IOExceptions.h
  • File IRCOptimizer.h
  • File InformationOutput.h
  • File IntDescriptor.h
  • File IntListDescriptor.h
  • File LBFGS.h
  • File LCAOMethod.h
  • File LcaoUtil.h
  • File Logger.h
  • File MOLStreamHandler.h
  • File MatrixWithDerivatives.h
  • File MethodExceptions.h
  • File MethodIdentifier.h
  • File MethodInitializer.h
  • File MethodSpecifier.h
  • File MethodsHelpers.h
  • File MethodsTypesHelper.h
  • File MixerFactory.h
  • File MolecularOrbitals.h
  • File MolecularOrbitalsManipulation.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 OSUtilsModule.h
  • File OccupiedMolecularOrbitals.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 OrcaState.h
  • File OrcaStatesHandler.h
  • File OverlapCalculator.h
  • File ParametrizedOptionListDescriptor.h
  • File ParametrizedOptionValue.h
  • File PropertyList.h
  • File QuaternionFit.h
  • File RandomOrbitalMixer.h
  • File Regex.h
  • File RepulsionCalculator.h
  • File Results.h
  • File SCFMethod.h
  • File SCFModifier.h
  • File STO_nG.h
  • File ScfConvergenceAccelerator.h
  • File ScfOptions.h
  • File ScopedLocale.h
  • File Second1D.h
  • File Second3D.h
  • File SettingDescriptor.h
  • File SettingPopulator.h
  • File Settings.h
  • File SettingsNames.h
  • File SingleParticleEnergies.h
  • File SinglePointMethod.h
  • File SpinAdaptedMatrix.h
  • File State.h
  • File StatesHandler.h
  • File SteepestDescent.h
  • File StringDescriptor.h
  • File StringListDescriptor.h
  • File StrongType.h
  • File StructuralCompletion.h
  • File StructureDependentInitializer.h
  • File TypeDefinitions.h
  • File Typenames.h
  • File UniqueIdentifier.h
  • File UniqueRandomNumbersGenerator.h
  • File Exceptions.h
  • File ValueCollection.h
  • File VanDerWaalsBondDetector.h
  • File XYZStreamHandler.h
  • File Yaml.h
  • File atomicGTOs.h
  • File charge_simple.h
  • File fock_simple.h
• Namespace list
  • Namespace Scine
  • Namespace Scine::Core
  • Namespace Scine::Utils
  • Namespace Scine::Utils::AutomaticDifferentiation
  • Namespace Scine::Utils::Constants
  • Namespace Scine::Utils::ExternalQC
  • Namespace Scine::Utils::Geometry
  • Namespace Scine::Utils::LcaoUtil
  • Namespace Scine::Utils::Methods
  • Namespace Scine::Utils::MultipleScfSolutions
  • Namespace Scine::Utils::Regex
  • Namespace Scine::Utils::SettingsNames
  • Namespace Scine::Utils::UniversalSettings