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MolecularEnergy Member List

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

• actual_gradient_accuracy() const (defined in Function) [virtual]
• actual_hessian_accuracy() const (defined in Function) [virtual]
• actual_value_accuracy() const [virtual]
• change_coordinates() [virtual]
• class_desc() const
• class_name() const
• class_version() const
• compute()=0 [protected, pure virtual]
• Compute() (defined in Compute)
• dereference() [inline]
• DescribedClass() (defined in DescribedClass)
• DescribedClass(const DescribedClass &) (defined in DescribedClass)
• desired_gradient_accuracy() const (defined in Function) [virtual]
• desired_hessian_accuracy() const (defined in Function) [virtual]
• desired_value_accuracy() const [virtual]
• dim_ [protected]
• dimension() const
• dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in SavableState) [static]
• do_change_coordinates(const Ref< NonlinearTransform > &) [protected]
• do_gradient(int) (defined in Function)
• do_hessian(int) (defined in Function)
• do_value(int)
• energy() [virtual]
• failure(const char *) (defined in MolecularEnergy) [protected]
• Function() (defined in Function)
• Function(StateIn &) (defined in Function)
• Function(const Function &) (defined in Function)
• Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
• get_cartesian_gradient()
• get_cartesian_hessian()
• get_cartesian_x()
• get_x() const (defined in Function) [inline]
• get_x_no_copy() const (defined in Function) [inline]
• get_x_reference() [inline, protected]
• gradient() (defined in Function) [virtual]
• gradient_ [protected]
• gradient_implemented() const (defined in Function) [virtual]
• gradient_needed() const (defined in Function)
• gradient_result() (defined in Function) [inline]
• guess_hessian(RefSymmSCMatrix &) [virtual]
• hessian() [virtual]
• hessian_ [protected]
• hessian_implemented() const (defined in MolecularEnergy) [virtual]
• hessian_needed() const (defined in Function)
• hessian_result() (defined in Function) [inline]
• identifier() [inline]
• initial_pg_ (defined in MolecularEnergy) [protected]
• inverse_hessian(RefSymmSCMatrix &) (defined in MolecularEnergy) [virtual]
• key_restore_state(StateIn &si, const char *keyword) [static]
• lock_ptr() const
• managed() const [inline]
• managed() const [inline]
• matrixkit() const
• matrixkit_ [protected]
• moldim() const (defined in MolecularEnergy) [virtual]
• molecularcoor() (defined in MolecularEnergy) [inline]
• MolecularEnergy(const MolecularEnergy &) (defined in MolecularEnergy)
• MolecularEnergy(const Ref< KeyVal > &)
• MolecularEnergy(StateIn &) (defined in MolecularEnergy)
• molecule() const (defined in MolecularEnergy) [virtual]
• molecule_to_x() (defined in MolecularEnergy) [protected]
• nreference() const [inline]
• obsolete() [virtual]
• operator=(const MolecularEnergy &) (defined in MolecularEnergy)
• operator=(const Function &) (defined in Function)
• operator=(const SavableState &) (defined in SavableState)
• operator=(const DescribedClass &) (defined in DescribedClass)
• operator=(const RefCount &) (defined in RefCount) [inline, protected]
• print(std::ostream &=ExEnv::out()) const [virtual]
• print_molecule_when_changed_ (defined in MolecularEnergy) [protected]
• print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out()) const
• print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out()) const (defined in MolecularEnergy)
• print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out()) const (defined in MolecularEnergy)
• RefCount() (defined in RefCount) [inline, protected]
• RefCount(const RefCount &) (defined in RefCount) [inline, protected]
• reference() [inline]
• restore_state(StateIn &si) [static]
• SavableState() (defined in SavableState) [protected]
• SavableState(const SavableState &) (defined in SavableState) [protected]
• SavableState(StateIn &) [protected]
• save_data_state(StateOut &) [virtual]
• save_object_state(StateOut &)
• save_state(StateOut &)
• save_state(SavableState *s, StateOut &) (defined in SavableState) [static]
• save_vbase_state(StateOut &) [virtual]
• set_actual_gradient_accuracy(double) (defined in Function) [protected, virtual]
• set_actual_hessian_accuracy(double) (defined in Function) [protected, virtual]
• set_actual_value_accuracy(double) (defined in Function) [protected, virtual]
• set_desired_gradient_accuracy(double) (defined in Function) [virtual]
• set_desired_hessian_accuracy(double) (defined in Function) [virtual]
• set_desired_value_accuracy(double) [virtual]
• set_dimension(const RefSCDimension &) (defined in Function) [protected, virtual]
• set_energy(double) [protected, virtual]
• set_gradient(RefSCVector &) [protected, virtual]
• set_hessian(RefSymmSCMatrix &) (defined in MolecularEnergy) [protected, virtual]
• set_matrixkit(const Ref< SCMatrixKit > &) [protected, virtual]
• set_value(double) (defined in Function) [protected, virtual]
• set_x(const RefSCVector &) [virtual]
• symmetry_changed() [virtual]
• unlock_ptr() const
• unmanage() [inline]
• use_locks(bool inVal)
• value() [virtual]
• value_ [protected]
• value_implemented() const [virtual]
• value_needed() const
• value_result() (defined in Function) [inline]
• x_ [protected]
• x_to_molecule() (defined in MolecularEnergy) [protected]
• ~Compute() (defined in Compute) [virtual]
• ~DescribedClass() (defined in DescribedClass) [virtual]
• ~Function() (defined in Function) [virtual]
• ~Identity() (defined in Identity) [virtual]
• ~MolecularEnergy() (defined in MolecularEnergy)
• ~RefCount() (defined in RefCount) [virtual]
• ~SavableState() (defined in SavableState) [virtual]

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