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ExtPot Member List

This is the complete list of members for ExtPot, including all inherited members.

cauchyStress() consteonc::Potentialinlinevirtual
cleanMemory(void)ExtPot
clonePotential() consteonc::Potentialinlinevirtual
computesStress() const noexcepteonc::Potentialinlinevirtual
eon_extpot_pathExtPotprivate
exchangeDirExtPotprivate
ExtPot(const eonc::Parameters &p)ExtPot
finiteCutoff() const noexcepteonc::Potentialinlinevirtual
force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) overrideExtPotvirtual
eonc::Potential::force(std::span< const double > positions, std::span< const int > atomicNrs, std::span< double > forces, double *energy, double *variance, std::span< const double > box)eonc::Potentialinline
force_serial_eonc::Potentialprivate
forceBatch(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes)eonc::Potentialinlinevirtual
forceBatchOwned(long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes, const long *owners)eonc::Potentialinlinevirtual
forceCallCountereonc::Potential
get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)eonc::Potential
getType() consteonc::Potentialinline
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcepteonc::Potentialinlinevirtual
isThreadSafe() const noexcept overrideExtPotinlinevirtual
layoutFlags() const noexcept overrideExtPotinlinevirtual
m_created_ateonc::Potentialprivate
m_registry_ideonc::Potentialprivate
needsPerImageInstance() const noexcept overrideExtPotinlinevirtual
passToSystem(long N, const double *R, const int *atomicNrs, const double *box)ExtPotprivate
Potential(PotType a_ptype)eonc::Potentialexplicit
Potential(PotType a_ptype, IPotRegistry &registry)eonc::Potentialinline
Potential(PotType a_ptype, const Parameters &p)eonc::Potential
Potential(const Parameters &a_params)eonc::Potentialexplicit
PotLayout enum nameeonc::Potential
prepareExchangeDir()ExtPotprivate
ptypeeonc::Potentialprotected
recieveFromSystem(long N, double *F, double *U)ExtPotprivate
registry_eonc::Potentialprivate
requiresIsolatedMoleculeLayout() const noexcepteonc::Potentialinlinevirtual
retainExchangeDirExtPotprivate
setFixedMask(long nAtoms, const double *isFixed)eonc::Potentialinlinevirtual
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
~ExtPot()ExtPot
~Potential()eonc::Potentialinlinevirtual