n2p2 - A neural network potential package
- 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
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
calculateElectrostaticEnergy() :
nnp::Structure
calculateElectrostaticEnergyDerivatives() :
nnp::Structure
calculateEnergy() :
nnp::Mode
calculateError() :
nnp::Training
calculateErrorEpoch() :
nnp::Training
calculateEta() :
nnp::EwaldTruncJackson
,
nnp::EwaldTruncKolafaFixR
,
nnp::EwaldTruncKolafaOptEta
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::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::PairHDNNP
,
LAMMPS_NS::PairHDNNPDevelop
,
LAMMPS_NS::PairHDNNPExternal
compute_cutoff() :
nnp::ModeCabana< t_device >
Container() :
nnp::SymFncStatistics::Container
convertToNormalizedUnits() :
nnp::Mode
convertToPhysicalUnits() :
nnp::Mode
CoreFunction() :
nnp::CoreFunction
countExtrapolationWarnings() :
nnp::SymFncStatistics
cross() :
nnp::Vec3D
CutoffFunction() :
nnp::CutoffFunction
Generated on Sun Nov 24 2024 23:31:49 for n2p2 - A neural network potential package by
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