nnp::ModeCabana< t_device > Member List

This is the complete list of members for nnp::ModeCabana< t_device >, including all inherited members.

addEnergyOffset(Structure &structure, bool ref=true)	nnp::Mode
AF	nnp::ModeCabana< t_device >
atomicEnergyOffset	nnp::ModeCabana< t_device >
bias	nnp::ModeCabana< t_device >
calculateAtomicNeuralNetworks(t_slice_type type, t_slice_G G, t_slice_dEdG dEdG, t_slice_E E, int N_local)	nnp::ModeCabana< t_device >
nnp::Mode::calculateAtomicNeuralNetworks(Structure &structure, bool const derivatives, std::string id="")	nnp::Mode
calculateCharge(Structure &structure) const	nnp::Mode
calculateEnergy(Structure &structure) const	nnp::Mode
calculateForces(t_slice_x x, t_slice_f f, t_slice_type type, t_slice_dEdG dEdG, t_neigh_list neigh_list, int N_local, t_neigh_parallel neigh_op, t_angle_parallel angle_op)	nnp::ModeCabana< t_device >
nnp::Mode::calculateForces(Structure &structure) const	nnp::Mode
calculateSymmetryFunctionGroups(t_slice_x x, t_slice_type type, t_slice_G G, t_neigh_list neigh_list, int N_local, t_neigh_parallel neigh_op, t_angle_parallel angle_op)	nnp::ModeCabana< t_device >
nnp::Mode::calculateSymmetryFunctionGroups(Structure &structure, bool const derivatives)	nnp::Mode
calculateSymmetryFunctions(Structure &structure, bool const derivatives)	nnp::Mode
chargeEquilibration(Structure &structure, bool const derivativesElec)	nnp::Mode
checkExtrapolationWarnings	nnp::Mode	protected
compute_cutoff(CutoffFunction::CutoffType cutoffType, double cutoffAlpha, double &fc, double &dfc, double r, double rc, bool derivative) const	nnp::ModeCabana< t_device >
convCharge	nnp::Mode	protected
convEnergy	nnp::ModeCabana< t_device >
convertToNormalizedUnits(Structure &structure) const	nnp::Mode
convertToPhysicalUnits(Structure &structure) const	nnp::Mode
convLength	nnp::ModeCabana< t_device >
cutoffAlpha	nnp::ModeCabana< t_device >
cutoffs	nnp::Mode	protected
cutoffType	nnp::ModeCabana< t_device >
d_SF	nnp::ModeCabana< t_device >
d_SFGmemberlist	nnp::ModeCabana< t_device >
d_SFscaling	nnp::ModeCabana< t_device >
d_t_bias typedef	nnp::ModeCabana< t_device >
d_t_int typedef	nnp::ModeCabana< t_device >
d_t_mass typedef	nnp::ModeCabana< t_device >
d_t_NN typedef	nnp::ModeCabana< t_device >
d_t_SF typedef	nnp::ModeCabana< t_device >
d_t_SFGmemberlist typedef	nnp::ModeCabana< t_device >
d_t_SFscaling typedef	nnp::ModeCabana< t_device >
d_t_weights typedef	nnp::ModeCabana< t_device >
device_type typedef	nnp::ModeCabana< t_device >
elementMap	nnp::Mode
elements	nnp::ModeCabana< t_device >
elementStrings	nnp::ModeCabana< t_device >
erfcBuf	nnp::Mode	protected
evaluateNNP(Structure &structure, bool useForces=true, bool useDEdG=true)	nnp::Mode
ewaldSetup	nnp::Mode	protected
exe_space typedef	nnp::ModeCabana< t_device >
fourPiEps	nnp::Mode	protected
getConvCharge() const	nnp::Mode	inline
getConvEnergy() const	nnp::Mode	inline
getConvLength() const	nnp::Mode	inline
getEnergyOffset(Structure const &structure) const	nnp::Mode
getEnergyWithOffset(Structure const &structure, bool ref=true) const	nnp::Mode
getEwaldMaxCharge() const	nnp::Mode	inline
getEwaldMaxSigma() const	nnp::Mode	inline
getEwaldPrecision() const	nnp::Mode	inline
getEwaldTruncationMethod() const	nnp::Mode	inline
getMaxCutoffRadius() const	nnp::Mode	inline
getMeanEnergy() const	nnp::Mode	inline
getNnpType() const	nnp::Mode	inline
getNumElements() const	nnp::Mode	inline
getNumExtrapolationWarnings() const	nnp::Mode
getNumSymmetryFunctions() const	nnp::Mode
getScreeningFunction() const	nnp::Mode
h_AF	nnp::ModeCabana< t_device >
h_bias	nnp::ModeCabana< t_device >
h_numNeuronsPerLayer	nnp::ModeCabana< t_device >
h_numSFGperElem	nnp::ModeCabana< t_device >
h_numSFperElem	nnp::ModeCabana< t_device >
h_t_int typedef	nnp::ModeCabana< t_device >
h_t_mass typedef	nnp::ModeCabana< t_device >
h_weights	nnp::ModeCabana< t_device >
host_space typedef	nnp::ModeCabana< t_device >
initialize()	nnp::Mode
knownElements	nnp::ModeCabana< t_device >
kspaceGrid	nnp::Mode	protected
kspaceSolver() const	nnp::Mode	inline
layout typedef	nnp::ModeCabana< t_device >
loadSettingsFile(std::string const &fileName="input.nn")	nnp::Mode
log	nnp::ModeCabana< t_device >
logEwaldCutoffs()	nnp::Mode
maxCutoffRadius	nnp::ModeCabana< t_device >
maxNeurons	nnp::ModeCabana< t_device >
maxSFperElem	nnp::ModeCabana< t_device >
meanEnergy	nnp::ModeCabana< t_device >
memory_space typedef	nnp::ModeCabana< t_device >
minCutoffRadius	nnp::ModeCabana< t_device >
minNeighbors	nnp::ModeCabana< t_device >
Mode()	nnp::ModeCabana< t_device >
nnk	nnp::Mode	protected
NNPType enum name	nnp::Mode
nnpType	nnp::Mode	protected
nns	nnp::Mode	protected
normalize	nnp::Mode	protected
normalized(std::string const &property, double value) const	nnp::Mode
normalizedEnergy(Structure const &structure, bool ref=true) const	nnp::Mode
numElements	nnp::ModeCabana< t_device >
numHiddenLayers	nnp::ModeCabana< t_device >
numLayers	nnp::ModeCabana< t_device >
numNeuronsPerLayer	nnp::ModeCabana< t_device >
numSFGperElem	nnp::ModeCabana< t_device >
numSFperElem	nnp::ModeCabana< t_device >
physical(std::string const &property, double value) const	nnp::Mode
physicalEnergy(Structure const &structure, bool ref=true) const	nnp::Mode
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::Mode	protected
removeEnergyOffset(Structure &structure, bool ref=true)	nnp::Mode
resetExtrapolationWarnings()	nnp::Mode
scale(int attype, double value, int k, d_t_SFscaling SFscaling) const	nnp::ModeCabana< t_device >
scalingType	nnp::ModeCabana< t_device >
screeningFunction	nnp::Mode	protected
settings	nnp::ModeCabana< t_device >
settingsGetValue(std::string const &keyword) const	nnp::Mode
settingsKeywordExists(std::string const &keyword) const	nnp::Mode
setupCutoff()	nnp::Mode
setupCutoffMatrix()	nnp::Mode
setupElectrostatics(bool initialHardness=false, std::string directoryPrefix="", std::string fileNameFormat="hardness.%03zu.data")	nnp::Mode	virtual
setupElementMap() override	nnp::ModeCabana< t_device >	virtual
setupElements() override	nnp::ModeCabana< t_device >	virtual
setupGeneric(std::string const &nnpDir="", bool skipNormalize=false, bool initialHardness=false)	nnp::Mode
setupNeuralNetwork() override	nnp::ModeCabana< t_device >	virtual
setupNeuralNetworkWeights(std::string const &fileNameFormat="weights.%03zu.data") override	nnp::ModeCabana< t_device >
nnp::Mode::setupNeuralNetworkWeights(std::map< std::string, std::string > fileNameFormats=std::map< std::string, std::string >())	nnp::Mode	virtual
nnp::Mode::setupNeuralNetworkWeights(std::string directoryPrefix, std::map< std::string, std::string > fileNameFormats=std::map< std::string, std::string >())	nnp::Mode	virtual
setupNormalization(bool standalone=true)	nnp::Mode
setupSymmetryFunctionCache(bool verbose=false)	nnp::Mode	virtual
setupSymmetryFunctionGroups() override	nnp::ModeCabana< t_device >	virtual
setupSymmetryFunctionMemory(bool verbose=false)	nnp::Mode
setupSymmetryFunctions() override	nnp::ModeCabana< t_device >	virtual
setupSymmetryFunctionScaling(std::string const &fileName="scaling.data") override	nnp::ModeCabana< t_device >	virtual
setupSymmetryFunctionScalingNone()	nnp::Mode
setupSymmetryFunctionStatistics(bool collectStatistics, bool collectExtrapolationWarnings, bool writeExtrapolationWarnings, bool stopOnExtrapolationWarnings)	nnp::Mode
SF	nnp::ModeCabana< t_device >
SFGmemberlist	nnp::ModeCabana< t_device >
SFscaling	nnp::ModeCabana< t_device >
t_bias typedef	nnp::ModeCabana< t_device >
t_SF typedef	nnp::ModeCabana< t_device >
t_SFGmemberlist typedef	nnp::ModeCabana< t_device >
t_SFscaling typedef	nnp::ModeCabana< t_device >
t_weights typedef	nnp::ModeCabana< t_device >
useNormalization() const	nnp::Mode	inline
weights	nnp::ModeCabana< t_device >
writePrunedSettingsFile(std::vector< std::size_t > prune, std::string fileName="output.nn") const	nnp::Mode
writeSettingsFile(std::ofstream *const &file) const	nnp::Mode