n2p2 - A neural network potential package
Loading...
Searching...
No Matches
nnp::InterfaceLammps Member List

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

add3DVecToArray(double *const &arr, Vec3D const &v) constnnp::InterfaceLammps
addCharge(int index, double Q)nnp::InterfaceLammps
addElectrostaticEnergy(double energy)nnp::InterfaceLammps
addEnergyOffset(Structure &structure, bool ref=true)nnp::Mode
addNeighbor(int i, int j, int64_t tag, int type, double dx, double dy, double dz, double d2)nnp::InterfaceLammps
allocateNeighborlists(int const *const numneigh)nnp::InterfaceLammps
calculateAtomicNeuralNetworks(Structure &structure, bool const derivatives, std::string id="")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
cfenergynnp::InterfaceLammpsprotected
cflengthnnp::InterfaceLammpsprotected
chargeEquilibration(Structure &structure, bool const derivativesElec)nnp::Mode
checkExtrapolationWarningsnnp::Modeprotected
clearExtrapolationWarnings()nnp::InterfaceLammps
convChargennp::Modeprotected
convEnergynnp::Modeprotected
convertToNormalizedUnits(Structure &structure) constnnp::Mode
convertToPhysicalUnits(Structure &structure) constnnp::Mode
convLengthnnp::Modeprotected
cutoffAlphannp::Modeprotected
cutoffsnnp::Modeprotected
cutoffTypennp::Modeprotected
elementMapnnp::Mode
elementsnnp::Modeprotected
emapnnp::InterfaceLammpsprotected
erfcBufnnp::Modeprotected
evaluateNNP(Structure &structure, bool useForces=true, bool useDEdG=true)nnp::Mode
ewaldSetupnnp::Modeprotected
extractEWBuffer(char const *const &buf, int bs)nnp::InterfaceLammps
fillEWBuffer(char *const &buf, int bs) constnnp::InterfaceLammps
finalizeNeighborList()nnp::InterfaceLammps
fourPiEpsnnp::Modeprotected
getAtomicEnergy(int index) constnnp::InterfaceLammps
getCharges(double *const &atomQ) constnnp::InterfaceLammps
getConvCharge() constnnp::Modeinline
getConvEnergy() constnnp::Modeinline
getConvLength() constnnp::Modeinline
getdChidxyz(int tag, double *const &dChidx, double *const &dChidy, double *const &dChidz) constnnp::InterfaceLammps
getdEdQ(double *const &dEtotdQ) constnnp::InterfaceLammps
getEnergy() constnnp::InterfaceLammps
getEnergyOffset(Structure const &structure) constnnp::Mode
getEnergyWithOffset(Structure const &structure, bool ref=true) constnnp::Mode
getEwaldMaxCharge() constnnp::Modeinline
getEwaldMaxSigma() constnnp::Modeinline
getEwaldPrec() constnnp::InterfaceLammps
getEwaldPrecision() constnnp::Modeinline
getEwaldTruncationMethod() constnnp::Modeinline
getEWBufferSize() constnnp::InterfaceLammps
getForces(double *const *const &atomF) constnnp::InterfaceLammps
getForcesChi(double const *const &lambda, double *const *const &atomF) constnnp::InterfaceLammps
getForcesDevelop(double *const *const &atomF) constnnp::InterfaceLammps
getGlobalStructureStatus()nnp::InterfaceLammps
getMaxCutoffRadius() constnnp::InterfaceLammps
getMaxCutoffRadiusOverall()nnp::InterfaceLammps
getMeanEnergy() constnnp::Modeinline
getNnpType() constnnp::Modeinline
getNumElements() constnnp::Modeinline
getNumExtrapolationWarnings() constnnp::Mode
getNumSymmetryFunctions() constnnp::Mode
getQEqParams(double *const &atomChi, double *const &atomJ, double *const &sigmaSqrtPi, double *const *const &gammaSqrt2, double &qRef) constnnp::InterfaceLammps
getScreeningFunction() constnnp::Mode
getScreeningInfo(double *const &rScreen) constnnp::InterfaceLammps
hasGlobalStructurennp::InterfaceLammpsprotected
ignoreTypennp::InterfaceLammpsprotected
indexMapnnp::InterfaceLammpsprotected
initialize(char const *const &directory, char const *const &emap, bool showew, bool resetew, int showewsum, int maxew, double cflength, double cfenergy, double lammpsCutoff, int lammpsNtypes, int myRank)nnp::InterfaceLammps
nnp::Mode::initialize()nnp::Mode
initializednnp::InterfaceLammpsprotected
InterfaceLammps()nnp::InterfaceLammps
isElecDonennp::InterfaceLammpsprotected
isInitialized() constnnp::InterfaceLammpsinline
kspaceGridnnp::Modeprotected
kspaceSolver() constnnp::Modeinline
loadSettingsFile(std::string const &fileName="input.nn")nnp::Mode
lognnp::Mode
logEwaldCutoffs()nnp::Mode
mapElementToTypennp::InterfaceLammpsprotected
mapTypeToElementnnp::InterfaceLammpsprotected
maxCutoffRadiusnnp::Modeprotected
maxewnnp::InterfaceLammpsprotected
meanEnergynnp::Modeprotected
minCutoffRadiusnnp::Modeprotected
minNeighborsnnp::Modeprotected
Mode()nnp::Mode
myRanknnp::InterfaceLammpsprotected
nnknnp::Modeprotected
NNPType enum namennp::Mode
nnpTypennp::Modeprotected
nnsnnp::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
process()nnp::InterfaceLammps
processDevelop()nnp::InterfaceLammps
pruneSymmetryFunctionsRange(double threshold)nnp::Mode
pruneSymmetryFunctionsSensitivity(double threshold, std::vector< std::vector< double > > sensitivity)nnp::Mode
readNeuralNetworkWeights(std::string const &id, std::string const &fileName)nnp::Modeprotected
removeEnergyOffset(Structure &structure, bool ref=true)nnp::Mode
resetewnnp::InterfaceLammpsprotected
resetExtrapolationWarnings()nnp::Mode
scalingTypennp::Modeprotected
screeningFunctionnnp::Modeprotected
setBoxVectors(double const *boxlo, double const *boxhi, double const xy, double const xz, double const yz)nnp::InterfaceLammps
setElecDone()nnp::InterfaceLammps
setGlobalStructureStatus(bool const status)nnp::InterfaceLammps
setLocalAtomPositions(double const *const *const atomPos)nnp::InterfaceLammps
setLocalAtoms(int numAtomsLocal, int const *const atomType)nnp::InterfaceLammps
setLocalTags(int const *const atomTag)nnp::InterfaceLammps
setLocalTags(int64_t const *const atomTag)nnp::InterfaceLammps
settingsnnp::Modeprotected
settingsGetValue(std::string const &keyword) constnnp::Mode
settingsKeywordExists(std::string const &keyword) constnnp::Mode
setupCutoff()nnp::Mode
setupCutoffMatrix()nnp::Mode
setupElectrostatics(bool initialHardness=false, std::string directoryPrefix="", std::string fileNameFormat="hardness.%03zu.data")nnp::Modevirtual
setupElementMap()nnp::Modevirtual
setupElements()nnp::Modevirtual
setupGeneric(std::string const &nnpDir="", bool skipNormalize=false, bool initialHardness=false)nnp::Mode
setupNeuralNetwork()nnp::Modevirtual
setupNeuralNetworkWeights(std::map< std::string, std::string > fileNameFormats=std::map< std::string, std::string >())nnp::Modevirtual
setupNeuralNetworkWeights(std::string directoryPrefix, std::map< std::string, std::string > fileNameFormats=std::map< std::string, std::string >())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
showewnnp::InterfaceLammpsprotected
showewsumnnp::InterfaceLammpsprotected
structurennp::InterfaceLammpsprotected
useNormalization() constnnp::Modeinline
writeExtrapolationWarnings()nnp::InterfaceLammps
writePrunedSettingsFile(std::vector< std::size_t > prune, std::string fileName="output.nn") constnnp::Mode
writeSettingsFile(std::ofstream *const &file) constnnp::Mode
writeToFile(std::string const fileName, bool const append)nnp::InterfaceLammps