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CatLearnPot Member List

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

CatLearnPot(const Parameters &a_params)CatLearnPot
force(long nAtoms, const double *positions, const int *atomicNrs, double *forces, double *energy, double *variance, const double *box) overrideCatLearnPotvirtual
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
forceCallCountereonc::Potential
get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)eonc::Potential
get_ef_var(const AtomMatrix pos, const VectorXi atmnrs, const Matrix3d box)eonc::SurrogatePotential
getType() consteonc::Potentialinline
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcept overrideeonc::SurrogatePotentialinlinevirtual
isThreadSafe() const noexcept overrideCatLearnPotinlinevirtual
m_created_ateonc::Potentialprivate
m_gpmodCatLearnPot
m_registry_ideonc::Potentialprivate
needsPerImageInstance() const noexcepteonc::Potentialinlinevirtual
Potential(PotType a_ptype)eonc::Potentialinlineexplicit
Potential(PotType a_ptype, const Parameters &)eonc::Potentialinline
Potential(const Parameters &a_params)eonc::Potentialinline
ptypeeonc::Potentialprotected
requiresIsolatedMoleculeLayout() const noexcepteonc::Potentialinlinevirtual
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
SurrogatePotential(PotType a_ptype, const Parameters &a_params)eonc::SurrogatePotentialinline
train_optimize(const MatrixXd &features, const MatrixXd &targets) overrideCatLearnPotvirtual
varianceCatLearnPot
~Potential()eonc::Potentialinlinevirtual
~SurrogatePotential()=defaulteonc::SurrogatePotentialvirtual