Here is a list of all functions with links to the classes they belong to:
- c -
- calculate() : nnp::SymFnc, nnp::SymFncCompAngn, nnp::SymFncCompAngnWeighted, nnp::SymFncCompAngw, nnp::SymFncCompAngwWeighted, nnp::SymFncCompRad, nnp::SymFncCompRadWeighted, nnp::SymFncExpAngn, nnp::SymFncExpAngnWeighted, nnp::SymFncExpAngw, nnp::SymFncExpRad, nnp::SymFncExpRadWeighted, nnp::SymGrp, nnp::SymGrpCompAngn, nnp::SymGrpCompAngnWeighted, nnp::SymGrpCompAngw, nnp::SymGrpCompAngwWeighted, nnp::SymGrpCompRad, nnp::SymGrpCompRadWeighted, nnp::SymGrpExpAngn, nnp::SymGrpExpAngnWeighted, nnp::SymGrpExpAngw, nnp::SymGrpExpRad, nnp::SymGrpExpRadWeighted
- calculate_electronegativities() : LAMMPS_NS::FixHDNNP
- calculate_erfc_terms() : LAMMPS_NS::FixHDNNP
- calculate_ewald_eta() : LAMMPS_NS::KSpaceHDNNP
- calculate_ewald_eta_efficient() : LAMMPS_NS::KSpaceHDNNP
- calculate_kspace_terms() : LAMMPS_NS::PairHDNNP4G
- calculate_QEqCharges() : LAMMPS_NS::FixHDNNP
- calculateAngularPart() : nnp::SymFnc, nnp::SymFncBaseCompAng, nnp::SymFncBaseCompAngWeighted, nnp::SymFncBaseExpAng, nnp::SymFncCompRad, nnp::SymFncCompRadWeighted, nnp::SymFncExpAngnWeighted, nnp::SymFncExpRad, nnp::SymFncExpRadWeighted
- calculateAtomicNeuralNetworks() : nnp::Mode, nnp::ModeCabana< t_device >
- calculateBufferSize() : nnp::Dataset
- calculateC() : nnp::EwaldTruncKolafaFixR, nnp::EwaldTruncKolafaOptEta
- calculateCharge() : nnp::Mode
- calculateChargeErrorVec() : nnp::Training
- calculateD2EdGdc() : nnp::NeuralNetwork
- calculateDAdrQ() : nnp::Structure
- calculateDChidr() : nnp::Atom
- calculateDEdb() : nnp::NeuralNetwork
- calculateDEdc() : nnp::NeuralNetwork
- calculateDEdG() : nnp::NeuralNetwork
- calculateDFdc() : nnp::NeuralNetwork
- calculateDQdChi() : nnp::Structure
- calculateDQdJ() : nnp::Structure
- calculateDQdr() : nnp::Structure
- calculateDxdG() : nnp::NeuralNetwork
- calculateElecDerivatives() : LAMMPS_NS::PairHDNNP4G
- calculateElecForce() : LAMMPS_NS::PairHDNNP4G
- calculateElectrostaticEnergy() : nnp::Structure
- calculateElectrostaticEnergyDerivatives() : nnp::Structure
- calculateEnergy() : nnp::Mode
- calculateError() : nnp::Training
- calculateErrorEpoch() : nnp::Training
- calculateEta() : nnp::EwaldTruncJackson, nnp::EwaldTruncKolafaFixR, nnp::EwaldTruncKolafaOptEta
- calculateForceLambda() : LAMMPS_NS::PairHDNNP4G
- calculateForceLambdaElec() : nnp::Structure
- calculateForceLambdaTotal() : nnp::Structure
- calculateForces() : nnp::Mode, nnp::ModeCabana< t_device >
- calculateInverseBox() : nnp::Structure
- calculateKCut() : nnp::EwaldTruncJackson, nnp::EwaldTruncKolafaFixR, nnp::EwaldTruncKolafaOptEta
- calculateMaxCutoffRadiusOverall() : nnp::Structure
- calculateNeighborList() : nnp::Structure
- calculateNeighborLists() : nnp::Training
- calculateNumNeighbors() : nnp::Atom
- calculatePairForceShort() : nnp::Atom
- calculateParameters() : nnp::EwaldSetup, nnp::EwaldTruncJackson, nnp::EwaldTruncKolafaFixR, nnp::EwaldTruncKolafaOptEta, nnp::IEwaldTrunc
- calculatePbcCopies() : nnp::KspaceGrid, nnp::Structure
- calculateRadialPart() : nnp::SymFnc, nnp::SymFncBaseCompAng, nnp::SymFncBaseCompAngWeighted, nnp::SymFncBaseExpAng, nnp::SymFncCompRad, nnp::SymFncCompRadWeighted, nnp::SymFncExpAngnWeighted, nnp::SymFncExpRad, nnp::SymFncExpRadWeighted
- calculateRCut() : nnp::EwaldTruncJackson, nnp::EwaldTruncKolafaOptEta
- calculateS() : nnp::EwaldTruncKolafaOptEta
- calculateScreeningEnergy() : nnp::Structure
- calculateSelfForceShort() : nnp::Atom
- calculateSymmetryFunctionGroups() : nnp::Element, nnp::Mode, nnp::ModeCabana< t_device >
- calculateSymmetryFunctions() : nnp::Element, nnp::Mode
- calculateVolume() : nnp::Structure
- calculateWeightDerivatives() : nnp::Training
- canMinimumImageConventionBeApplied() : nnp::Structure
- changeLengthUnit() : nnp::SymFnc, nnp::SymFncBaseCompAng, nnp::SymFncBaseCompAngWeighted, nnp::SymFncBaseExpAng, nnp::SymFncCompRad, nnp::SymFncCompRadWeighted, nnp::SymFncExpAngnWeighted, nnp::SymFncExpRad, nnp::SymFncExpRadWeighted
- changeLengthUnits() : nnp::ScreeningFunction
- changeLengthUnitSymmetryFunctions() : nnp::Element, nnp::ElementCabana
- chargeEquilibration() : nnp::Mode
- checkRelevantElement() : nnp::SymFnc, nnp::SymFncBaseCompAng, nnp::SymFncBaseCompAngWeighted, nnp::SymFncBaseExpAng, nnp::SymFncCompRad, nnp::SymFncCompRadWeighted, nnp::SymFncExpAngnWeighted, nnp::SymFncExpRad, nnp::SymFncExpRadWeighted
- checkSelectionMode() : nnp::Training
- clear() : nnp::SymFncStatistics
- clearElectrostatics() : nnp::Structure
- clearExtrapolationWarnings() : nnp::InterfaceLammps
- clearNeighborList() : nnp::Atom, nnp::Structure
- clearSymmetryFunctions() : nnp::Element
- coeff() : LAMMPS_NS::PairHDNNP4G, LAMMPS_NS::PairHDNNP, LAMMPS_NS::PairHDNNPExternal
- collectDGdxia() : nnp::Training
- collectError() : nnp::Dataset
- collectSymmetryFunctionStatistics() : nnp::Dataset
- combineFiles() : nnp::Dataset
- CompactFunction() : nnp::CompactFunction
- compareAtomicNumber() : nnp::ElementMap
- compareSF() : nnp::ElementCabana
- compute() : LAMMPS_NS::KSpaceHDNNP, LAMMPS_NS::PairHDNNP4G, LAMMPS_NS::PairHDNNP, LAMMPS_NS::PairHDNNPDevelop, LAMMPS_NS::PairHDNNPExternal
- compute_cutoff() : nnp::ModeCabana< t_device >
- compute_df_kspace() : LAMMPS_NS::KSpaceHDNNP
- compute_ewald_eqeq() : LAMMPS_NS::KSpaceHDNNP
- compute_gf_denom() : LAMMPS_NS::KSpaceHDNNP
- compute_gf_ik() : LAMMPS_NS::KSpaceHDNNP
- compute_pppm_dEdQ() : LAMMPS_NS::KSpaceHDNNP
- compute_pppm_eqeq() : LAMMPS_NS::KSpaceHDNNP
- compute_rho1d() : LAMMPS_NS::KSpaceHDNNP
- compute_rho_coeff() : LAMMPS_NS::KSpaceHDNNP
- Container() : nnp::SymFncStatistics::Container
- convertToNormalizedUnits() : nnp::Mode
- convertToPhysicalUnits() : nnp::Mode
- CoreFunction() : nnp::CoreFunction
- countExtrapolationWarnings() : nnp::SymFncStatistics
- cross() : nnp::Vec3D
- CutoffFunction() : nnp::CutoffFunction