n2p2 - A neural network potential package
nnp::Mode Member List

This is the complete list of members for nnp::Mode, including all inherited members.

addEnergyOffset(Structure &structure, bool ref=true)nnp::Mode
calculateAtomicNeuralNetworks(Structure &structure, bool const derivatives)nnp::Mode
calculateCharge(Structure &structure) constnnp::Mode
calculateEnergy(Structure &structure) constnnp::Mode
calculateForces(Structure &structure) constnnp::Mode
calculateSymmetryFunctionGroups(Structure &structure, bool const derivatives)nnp::Mode
calculateSymmetryFunctions(Structure &structure, bool const derivatives)nnp::Mode
checkExtrapolationWarningsnnp::Modeprotected
convEnergynnp::Modeprotected
convertToNormalizedUnits(Structure &structure) constnnp::Mode
convertToPhysicalUnits(Structure &structure) constnnp::Mode
convLengthnnp::Modeprotected
cutoffAlphannp::Modeprotected
cutoffTypennp::Modeprotected
elementMapnnp::Mode
elementsnnp::Modeprotected
getConvEnergy() constnnp::Modeinline
getConvLength() constnnp::Modeinline
getEnergyOffset(Structure const &structure) constnnp::Mode
getEnergyWithOffset(Structure const &structure, bool ref=true) constnnp::Mode
getMaxCutoffRadius() constnnp::Modeinline
getMeanEnergy() constnnp::Modeinline
getNnpType() constnnp::Modeinline
getNumElements() constnnp::Modeinline
getNumExtrapolationWarnings() constnnp::Mode
getNumSymmetryFunctions() constnnp::Mode
initialize()nnp::Mode
loadSettingsFile(std::string const &fileName="input.nn")nnp::Mode
lognnp::Mode
maxCutoffRadiusnnp::Modeprotected
meanEnergynnp::Modeprotected
minCutoffRadiusnnp::Modeprotected
minNeighborsnnp::Modeprotected
Mode()nnp::Mode
NNPType enum namennp::Mode
nnpTypennp::Modeprotected
normalizennp::Modeprotected
normalized(std::string const &property, double value) constnnp::Mode
normalizedEnergy(Structure const &structure, bool ref=true) constnnp::Mode
numElementsnnp::Modeprotected
physical(std::string const &property, double value) constnnp::Mode
physicalEnergy(Structure const &structure, bool ref=true) constnnp::Mode
pruneSymmetryFunctionsRange(double threshold)nnp::Mode
pruneSymmetryFunctionsSensitivity(double threshold, std::vector< std::vector< double > > sensitivity)nnp::Mode
readNeuralNetworkWeights(std::string const &type, std::string const &fileName)nnp::Modeprotected
removeEnergyOffset(Structure &structure, bool ref=true)nnp::Mode
resetExtrapolationWarnings()nnp::Mode
scalingTypennp::Modeprotected
settingsnnp::Modeprotected
settingsGetValue(std::string const &keyword) constnnp::Mode
settingsKeywordExists(std::string const &keyword) constnnp::Mode
setupCutoff()nnp::Mode
setupElementMap()nnp::Modevirtual
setupElements()nnp::Modevirtual
setupGeneric(bool skipNormalize=false)nnp::Mode
setupNeuralNetwork()nnp::Modevirtual
setupNeuralNetworkWeights(std::string const &fileNameFormatShort="weights.%03zu.data", std::string const &fileNameFormatCharge="weightse.%03zu.data")nnp::Modevirtual
setupNormalization(bool standalone=true)nnp::Mode
setupSymmetryFunctionCache(bool verbose=false)nnp::Modevirtual
setupSymmetryFunctionGroups()nnp::Modevirtual
setupSymmetryFunctionMemory(bool verbose=false)nnp::Mode
setupSymmetryFunctions()nnp::Modevirtual
setupSymmetryFunctionScaling(std::string const &fileName="scaling.data")nnp::Modevirtual
setupSymmetryFunctionScalingNone()nnp::Mode
setupSymmetryFunctionStatistics(bool collectStatistics, bool collectExtrapolationWarnings, bool writeExtrapolationWarnings, bool stopOnExtrapolationWarnings)nnp::Mode
useChargeNNnnp::Modeprotected
useNormalization() constnnp::Modeinline
writePrunedSettingsFile(std::vector< std::size_t > prune, std::string fileName="output.nn") constnnp::Mode
writeSettingsFile(std::ofstream *const &file) constnnp::Mode