nnp::Atom Member List

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

allocate(bool all, double const maxCutoffRadius=0.0)	nnp::Atom
Atom()	nnp::Atom
cacheSizePerElement	nnp::Atom
calculateDChidr(size_t const atomIndexOfR, double const maxCutoffRadius, std::vector< std::vector< size_t > > const *const tableFull=nullptr) const	nnp::Atom
calculateNumNeighbors(double const cutoffRadius) const	nnp::Atom
calculatePairForceShort(Neighbor const &neighbor, std::vector< std::vector< std::size_t > > const *const tableFull=nullptr) const	nnp::Atom
calculateSelfForceShort() const	nnp::Atom
charge	nnp::Atom
chargeRef	nnp::Atom
chi	nnp::Atom
clearNeighborList()	nnp::Atom
clearNeighborList(std::size_t const numElements)	nnp::Atom
dAdrQ	nnp::Atom
dChidG	nnp::Atom
dEdG	nnp::Atom
dEelecdQ	nnp::Atom
dGdr	nnp::Atom
dQdG	nnp::Atom
dQdr	nnp::Atom
element	nnp::Atom
energy	nnp::Atom
f	nnp::Atom
fElec	nnp::Atom
free(bool all, double const maxCutoffRadius=0.0)	nnp::Atom
fRef	nnp::Atom
G	nnp::Atom
getChargeLine() const	nnp::Atom
getForcesLines() const	nnp::Atom
getStoredMinNumNeighbors(double const cutoffRadius) const	nnp::Atom
hasNeighborList	nnp::Atom
hasSymmetryFunctionDerivatives	nnp::Atom
hasSymmetryFunctions	nnp::Atom
index	nnp::Atom
indexStructure	nnp::Atom
info() const	nnp::Atom
isNeighbor(std::size_t index) const	nnp::Atom
neighborCutoffs	nnp::Atom
NeighborListIsSorted	nnp::Atom
neighbors	nnp::Atom
neighborsUnique	nnp::Atom
numNeighbors	nnp::Atom
numNeighborsPerElement	nnp::Atom
numNeighborsUnique	nnp::Atom
numSymmetryFunctionDerivatives	nnp::Atom
numSymmetryFunctions	nnp::Atom
pEelecpr	nnp::Atom
r	nnp::Atom
tag	nnp::Atom
toNormalizedUnits(double convEnergy, double convLength, double convCharge)	nnp::Atom
toPhysicalUnits(double convEnergy, double convLength, double convCharge)	nnp::Atom
updateError(std::string const &property, std::map< std::string, double > &error, std::size_t &count) const	nnp::Atom
useChargeNeuron	nnp::Atom