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GPRPotential Member List

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

cleanMemory(void)GPRPotential
force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box)GPRPotentialvirtual
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
getType() consteonc::Potentialinline
gpr_modelGPRPotentialprivate
GPRPotential(const Parameters &p)GPRPotential
initialize(void)GPRPotential
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcepteonc::Potentialinlinevirtual
isThreadSafe() const noexcepteonc::Potentialinlinevirtual
m_created_ateonc::Potentialprivate
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
registerGPRObject(gpr::GaussianProcessRegression *_gpr_model)GPRPotential
requiresIsolatedMoleculeLayout() const noexcepteonc::Potentialinlinevirtual
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
~Potential()eonc::Potentialinlinevirtual