Loading...
Searching...
No Matches
ASEOrcaPot Member List

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

aseASEOrcaPotprivate
ASEOrcaPot(const Parameters &a_params)ASEOrcaPot
calcASEOrcaPotprivate
counterASEOrcaPotprivate
force(long nAtoms, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) overrideASEOrcaPotvirtual
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
isSharedInstanceThreadSafe() const noexcepteonc::Potentialinlinevirtual
isSurrogate() const noexcepteonc::Potentialinlinevirtual
isThreadSafe() const noexcept overrideASEOrcaPotinlinevirtual
m_created_ateonc::Potentialprivate
m_registry_ideonc::Potentialprivate
needsPerImageInstance() const noexcept overrideASEOrcaPotinlinevirtual
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 noexcept overrideASEOrcaPotinlinevirtual
supportsBatchEvaluation() const noexcepteonc::Potentialinlinevirtual
workDirASEOrcaPotprivate
~ASEOrcaPot()ASEOrcaPotvirtual
~Potential()eonc::Potentialinlinevirtual