List of all items

Structs

• CellDocument
• CellDocumentBuilder
• ParamDocument
• ParamDocumentBuilder
• cell::bz_sampling_kpoints::BSKpointList
• cell::bz_sampling_kpoints::BsKpointPath
• cell::bz_sampling_kpoints::BsKpointPathEntry
• cell::bz_sampling_kpoints::BsKpointPathSpacing
• cell::bz_sampling_kpoints::Kpoint
• cell::bz_sampling_kpoints::KpointsList
• cell::bz_sampling_kpoints::KpointsMpGrid
• cell::bz_sampling_kpoints::KpointsMpOffset
• cell::bz_sampling_kpoints::KpointsMpSpacing
• cell::bz_sampling_kpoints::MagresKpointsList
• cell::bz_sampling_kpoints::OpticsKpointsList
• cell::bz_sampling_kpoints::SpectralKpointPath
• cell::bz_sampling_kpoints::SpectralKpointPathEntry
• cell::bz_sampling_kpoints::SpectralKpointPathSpacing
• cell::bz_sampling_kpoints::SpectralKpointsList
• cell::bz_sampling_kpoints::SpectralKpointsMpGrid
• cell::bz_sampling_kpoints::SpectralKpointsMpOffset
• cell::bz_sampling_kpoints::SpectralKpointsMpSpacing
• cell::constraints::AtomSite
• cell::constraints::CellConstraints
• cell::constraints::FixAllCell
• cell::constraints::FixAllIons
• cell::constraints::FixCOM
• cell::constraints::FixVOL
• cell::constraints::IonicConstraintEntry
• cell::constraints::IonicConstraints
• cell::constraints::NonlinearConstraint
• cell::constraints::NonlinearConstraints
• cell::constraints_params::ConstraintsParams
• cell::constraints_params::ConstraintsParamsBuilder
• cell::dynamics_params::DynamicsParams
• cell::dynamics_params::DynamicsParamsBuilder
• cell::external_field_params::ExternalFieldParams
• cell::external_field_params::ExternalFieldParamsBuilder
• cell::external_fields::ExternalEfield
• cell::external_fields::ExternalPressure
• cell::kpoints_params::KpointsParams
• cell::kpoints_params::KpointsParamsBuilder
• cell::lattice_param::LatticeABC
• cell::lattice_param::LatticeABCBuilder
• cell::lattice_param::LatticeCart
• cell::lattice_param::LatticeCartBuilder
• cell::optics_magres_params::OpticsMagresParams
• cell::optics_magres_params::OpticsMagresParamsBuilder
• cell::phonon::PhononFineKpointList
• cell::phonon::PhononFineKpointPath
• cell::phonon::PhononFineKpointPathSpacing
• cell::phonon::PhononFineKpointsMpGrid
• cell::phonon::PhononFineKpointsMpOffset
• cell::phonon::PhononFineKpointsMpSpacing
• cell::phonon::PhononGammaDirections
• cell::phonon::PhononKpointList
• cell::phonon::PhononKpointListEntry
• cell::phonon::PhononKpointPath
• cell::phonon::PhononKpointPathEntry
• cell::phonon::PhononKpointPathSpacing
• cell::phonon::PhononKpointsMpGrid
• cell::phonon::PhononKpointsMpOffset
• cell::phonon::PhononKpointsMpSpacing
• cell::phonon::PhononSupercellMatrix
• cell::phonon::SupercellKpointListCastep
• cell::phonon_fine_params::PhononFineParams
• cell::phonon_fine_params::PhononFineParamsBuilder
• cell::phonon_params::PhononParams
• cell::phonon_params::PhononParamsBuilder
• cell::positions::PositionAbsEntry
• cell::positions::PositionAbsIntermediateEntry
• cell::positions::PositionAbsProductEntry
• cell::positions::PositionFracEntry
• cell::positions::PositionsAbs
• cell::positions::PositionsAbsIntermediate
• cell::positions::PositionsAbsProduct
• cell::positions::PositionsFrac
• cell::positions::PositionsFracIntermediate
• cell::positions::PositionsFracProduct
• cell::species::AtomHubbardU
• cell::species::HubbardU
• cell::species::QuantizationAxis
• cell::species::SedcCustomParams
• cell::species::SedcCustomParamsEntry
• cell::species::SedcParameter
• cell::species::SpeciesLcaoState
• cell::species::SpeciesLcaoStates
• cell::species::SpeciesMass
• cell::species::SpeciesMassEntry
• cell::species::SpeciesPot
• cell::species::SpeciesPotEntry
• cell::species::SpeciesQ
• cell::species::SpeciesQEntry
• cell::species_params::SpeciesParams
• cell::species_params::SpeciesParamsBuilder
• cell::spectral_params::SpectralParams
• cell::spectral_params::SpectralParamsBuilder
• cell::symmetry::SymmetryGenerate
• cell::symmetry::SymmetryOp
• cell::symmetry::SymmetryOps
• cell::symmetry::SymmetryTol
• cell::symmetry_params::SymmetryParams
• cell::symmetry_params::SymmetryParamsBuilder
• cell::velocities::IonicVelocities
• cell::velocities::IonicVelocityEntry
• param::band_structure::BsEigenvalueTol
• param::band_structure::BsMaxCgSteps
• param::band_structure::BsMaxIter
• param::band_structure::BsNbands
• param::band_structure::BsNextraBands
• param::band_structure::BsPercExtraBands
• param::band_structure::BsReEstKScrn
• param::band_structure_params::BandStructureParams
• param::band_structure_params::BandStructureParamsBuilder
• param::basis_set::BasisDeDloge
• param::basis_set::CutOffEnergy
• param::basis_set::FineGmax
• param::basis_set::FineGridScale
• param::basis_set::FiniteBasisNpoints
• param::basis_set::FiniteBasisSpacing
• param::basis_set::FixedNpw
• param::basis_set::GridScale
• param::basis_set_params::BasisSetParams
• param::basis_set_params::BasisSetParamsBuilder
• param::density_mixing::MixChargeAmp
• param::density_mixing::MixChargeGmax
• param::density_mixing::MixCutOffEnergy
• param::density_mixing::MixHistoryLength
• param::density_mixing::MixMetricQ
• param::density_mixing::MixSpinAmp
• param::density_mixing::MixSpinGmax
• param::density_mixing_params::DensityMixingParams
• param::density_mixing_params::DensityMixingParamsBuilder
• param::efield::EfieldCalcIonPermittivity
• param::efield::EfieldConvergenceWin
• param::efield::EfieldEnergyTol
• param::efield::EfieldMaxCgSteps
• param::efield::EfieldMaxCycles
• param::electric_field_params::ElectricFieldParams
• param::electric_field_params::ElectricFieldParamsBuilder
• param::electronic::Charge
• param::electronic::Nbands
• param::electronic::Ndown
• param::electronic::Nelectrons
• param::electronic::NextraBands
• param::electronic::Nup
• param::electronic::PercExtraBands
• param::electronic::SedcApply
• param::electronic::SedcDG06
• param::electronic::SedcDJchs
• param::electronic::SedcDTs
• param::electronic::SedcLambdaObs
• param::electronic::SedcNObs
• param::electronic::SedcS6G06
• param::electronic::SedcS6Jchs
• param::electronic::SedcSrJchs
• param::electronic::SedcSrTs
• param::electronic::Spin
• param::electronic_excitations::tddft_num_states::TddftNumStates
• param::electronic_excitations::tddft_selected_state::TddftSelectedState
• param::electronic_excitations_params::ElectronicExcitationsParams
• param::electronic_excitations_params::ElectronicExcitationsParamsBuilder
• param::electronic_minimisation::EFermiTol
• param::electronic_minimisation::ElecConvergenceWin
• param::electronic_minimisation::ElecDumpFile
• param::electronic_minimisation::ElecEigenvalueTol
• param::electronic_minimisation::ElecEnergyTol
• param::electronic_minimisation::ElecRestoreFile
• param::electronic_minimisation::FixOccupancy
• param::electronic_minimisation::MaxCgSteps
• param::electronic_minimisation::MaxScfCycles
• param::electronic_minimisation::MaxSdSteps
• param::electronic_minimisation::NumDumpCycles
• param::electronic_minimisation::SmearingWidth
• param::electronic_minimisation::SpinFix
• param::electronic_minimisation_params::ElectronicMinimisationParams
• param::electronic_minimisation_params::ElectronicMinimisationParamsBuilder
• param::electronic_params::ElectronicParams
• param::electronic_params::ElectronicParamsBuilder
• param::exchange_correlation::NlxcExchangeReflectKpts
• param::exchange_correlation::NlxcImposeTrs
• param::exchange_correlation::NlxcPageExPot
• param::exchange_correlation::NlxcPpdIntegral
• param::exchange_correlation::NlxcPpdSizeX
• param::exchange_correlation::NlxcPpdSizeY
• param::exchange_correlation::NlxcPpdSizeZ
• param::exchange_correlation::NlxcReEstKScrn
• param::exchange_correlation::SpinPolarized
• param::exchange_correlation::XcDefinition
• param::exchange_correlation::XcFunctionalEntry
• param::exchange_correlation_params::ExchangeCorrelationParams
• param::exchange_correlation_params::ExchangeCorrelationParamsBuilder
• param::general::BackupInterval
• param::general::CalculateDensdiff
• param::general::CalculateElf
• param::general::CalculateHirshfeld
• param::general::CalculateStress
• param::general::Checkpoint
• param::general::Comment
• param::general::Continuation
• param::general::NumBackupIter
• param::general::PageWvfns
• param::general::PrintClock
• param::general::PrintMemoryUsage
• param::general::RandSeed
• param::general::Reuse
• param::general::RunTime
• param::general::Stop
• param::general::WriteCheckpoint
• param::general::WriteFormattedDensity
• param::general::WriteFormattedElf
• param::general::WriteFormattedPotential
• param::general::WriteOrbitals
• param::general_params::GeneralParams
• param::general_params::GeneralParamsBuilder
• param::geometry_optimization::GeomConvergenceWin
• param::geometry_optimization::GeomDispTol
• param::geometry_optimization::GeomEnergyTol
• param::geometry_optimization::GeomForceTol
• param::geometry_optimization::GeomFrequencyEst
• param::geometry_optimization::GeomMaxIter
• param::geometry_optimization::GeomModulusEst
• param::geometry_optimization::GeomSpinFix
• param::geometry_optimization::GeomStressTol
• param::geometry_optimization_params::GeometryOptimizationParams
• param::geometry_optimization_params::GeometryOptimizationParamsBuilder
• param::molecular_dynamics::MdCellT
• param::molecular_dynamics::MdDampingReset
• param::molecular_dynamics::MdDeltaT
• param::molecular_dynamics::MdElecConvergenceWin
• param::molecular_dynamics::MdElecEigenvalueTol
• param::molecular_dynamics::MdElecEnergyTol
• param::molecular_dynamics::MdEqmCellT
• param::molecular_dynamics::MdEqmIonT
• param::molecular_dynamics::MdEqmT
• param::molecular_dynamics::MdExtrapFit
• param::molecular_dynamics::MdIonT
• param::molecular_dynamics::MdNhcLength
• param::molecular_dynamics::MdNumIter
• param::molecular_dynamics::MdOptDampedDeltaT
• param::molecular_dynamics::MdTemperature
• param::molecular_dynamics_params::MolecularDynamicsParams
• param::molecular_dynamics_params::MolecularDynamicsParamsBuilder
• param::nmr::MagresConvTol
• param::nmr::MagresMaxCgSteps
• param::nmr_params::NmrParams
• param::nmr_params::NmrParamsBuilder
• param::optics::OpticsNbands
• param::optics::OpticsNextraBands
• param::optics::OpticsPercExtraBands
• param::optics_params::OpticsParams
• param::optics_params::OpticsParamsBuilder
• param::phonon::BornChargeSumRule
• param::phonon::CalculateBornCharges
• param::phonon::PhononCalcLoToSplitting
• param::phonon::PhononConvergenceWin
• param::phonon::PhononEnergyTol
• param::phonon::PhononFiniteDisp
• param::phonon::PhononForceConstantCutoff
• param::phonon::PhononMaxCgSteps
• param::phonon::PhononMaxCycles
• param::phonon::PhononSumRule
• param::phonon_params::PhononParams
• param::phonon_params::PhononParamsBuilder
• param::population_analysis::PdosCalculateWeights
• param::population_analysis::PopnBondCutoff
• param::population_analysis::PopnCalculate
• param::population_analysis_params::PopulationAnalysisParams
• param::population_analysis_params::PopulationAnalysisParamsBuilder
• param::pseudopotential_params::PseudopotentialParams
• param::pseudopotential_params::PseudopotentialParamsBuilder
• param::solvation::dielec_emb_bulk_permittivity::DielecEmbBulkPermittivity
• param::solvation::implicit_solvent_apolar_factor::ImplicitSolventApolarFactor
• param::solvation::implicit_solvent_apolar_term::ImplicitSolventApolarTerm
• param::solvation::implicit_solvent_surface_tension::ImplicitSolventSurfaceTension
• param::solvation::use_smeared_ions::UseSmearediIons
• param::solvation_params::SolvationParams
• param::solvation_params::SolvationParamsBuilder
• param::transition_state::tssearch_cg_max_iter::TssearchCgMaxIter
• param::transition_state::tssearch_disp_tol::TssearchDispTol
• param::transition_state::tssearch_energy_tol::TssearchEnergyTol
• param::transition_state::tssearch_force_tol::TssearchForceTol
• param::transition_state::tssearch_max_path_points::TssearchMaxPathPoints
• param::transition_state::tssearch_qst_max_iter::TssearchQstMaxIter
• param::transition_state_params::TransitionStateParams
• param::transition_state_params::TransitionStateParamsBuilder

Enums

• Lattice
• Positions
• cell::constraints::ConstraintType
• cell::species::HubbardUUnit
• cell::species::OrbitalU
• cell::species::Species
• param::band_structure::BsXcFunctional
• param::basis_set::BasisPrecision
• param::basis_set::FiniteBasisCorr
• param::density_mixing::MixingScheme
• param::efield::EfieldCalculateNonlinear
• param::efield::EfieldIgnoreMolModes
• param::electronic::SedcScheme
• param::electronic_excitations::spectral_task::SpectralTask
• param::electronic_excitations::tddft_position_method::TddftPositionMethod
• param::electronic_minimisation::ElectronicMinimizer
• param::electronic_minimisation::MetalsMethod
• param::electronic_minimisation::SmearingScheme
• param::exchange_correlation::KScrnAveragingScheme
• param::exchange_correlation::XcFunctional
• param::general::ChargeUnit
• param::general::DataDistribution
• param::general::Iprint
• param::general::OptStrategy
• param::general::Task
• param::geometry_optimization::GeomMethod
• param::geometry_optimization::GeomPreconditioner
• param::molecular_dynamics::MdBarostat
• param::molecular_dynamics::MdDampingScheme
• param::molecular_dynamics::MdEnsemble
• param::molecular_dynamics::MdEqmMethod
• param::molecular_dynamics::MdExtrap
• param::molecular_dynamics::MdThermostat
• param::nmr::MagresMethod
• param::nmr::MagresTask
• param::optics::OpticXcFunctional
• param::phonon::PhononFineMethod
• param::phonon::SeconddMethod
• param::population_analysis::PopnWrite
• param::pseudopotential::PspotBetaPhiType
• param::pseudopotential::PspotNonlocalType
• param::pseudopotential::RelativisticTreatment
• param::solvation::boundary_type::BoundaryType
• param::solvation::dielec_emb_func_method::DielecEmbFuncMethod
• param::transition_state::tssearch_lstqst_protocol::TssearchLstqstProtocol
• param::transition_state::tssearch_method::TssearchMethod
• units::EFieldUnit
• units::EnergyUnit
• units::ForceConstantUnit
• units::ForceUnit
• units::FrequencyUnit
• units::InvLengthUnit
• units::LengthUnit
• units::MassUnit
• units::PressureUnit
• units::QuadrupoleMomentUnit
• units::TemperatureUnit
• units::TimeUnit
• units::VelocityUnit
• units::VolumeUnit

Type Aliases

• param::phonon::PhononMethod