XTBPot Member List

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

calc	XTBPot	private
cauchyStress() const override	XTBPot	inlinevirtual
cleanMemory(void)	XTBPot
clonePotential() const	eonc::Potential	inlinevirtual
computesStress() const noexcept override	XTBPot	inlinevirtual
counter	XTBPot	private
env	XTBPot	private
finiteCutoff() const noexcept	eonc::Potential	inlinevirtual
force(long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) override	XTBPot	virtual
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::Potential	inline
force_serial_	eonc::Potential	private
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::Potential	inlinevirtual
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::Potential	inlinevirtual
forceCallCounter	eonc::Potential
get_ef(const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)	eonc::Potential
getType() const	eonc::Potential	inline
GFNMethod enum name	XTBPot	private
haveStress_	XTBPot	private
initialized	XTBPot	private
isSharedInstanceThreadSafe() const noexcept	eonc::Potential	inlinevirtual
isSurrogate() const noexcept	eonc::Potential	inlinevirtual
isThreadSafe() const noexcept override	XTBPot	inlinevirtual
layoutFlags() const noexcept	eonc::Potential	inlinevirtual
m_created_at	eonc::Potential	private
m_registry_id	eonc::Potential	private
mol	XTBPot	private
needsPerImageInstance() const noexcept override	XTBPot	inlinevirtual
operator=(const XTBPot &)=delete	XTBPot
Potential(PotType a_ptype)	eonc::Potential	explicit
Potential(PotType a_ptype, IPotRegistry &registry)	eonc::Potential	inline
Potential(PotType a_ptype, const Parameters &p)	eonc::Potential
Potential(const Parameters &a_params)	eonc::Potential	explicit
PotLayout enum name	eonc::Potential
ptype	eonc::Potential	protected
registry_	eonc::Potential	private
requiresIsolatedMoleculeLayout() const noexcept	eonc::Potential	inlinevirtual
res	XTBPot	private
setFixedMask(long nAtoms, const double *isFixed)	eonc::Potential	inlinevirtual
stress_	XTBPot	private
supportsBatchEvaluation() const noexcept	eonc::Potential	inlinevirtual
total_charge	XTBPot	private
uhf	XTBPot	private
xtb_acc	XTBPot	private
xtb_electronic_temperature	XTBPot	private
xtb_max_iter	XTBPot	private
xtb_paramset	XTBPot	private
XTBPot(const eonc::Parameters &p)	XTBPot	inline
XTBPot(const XTBPot &)=delete	XTBPot
~Potential()	eonc::Potential	inlinevirtual
~XTBPot()	XTBPot	inlinevirtual