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FinDispMolecularHessian Member List

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

• accuracy_ (defined in FinDispMolecularHessian) [protected]
• cartesian_hessian()
• cartesian_to_symmetry(const Ref< Molecule > &m, Ref< PointGroup > pg=0, Ref< SCMatrixKit > kit=0) (defined in MolecularHessian) [static]
• checkpoint() const [inline]
• checkpoint_ (defined in FinDispMolecularHessian) [protected]
• checkpoint_displacements(StateOut &) (defined in FinDispMolecularHessian)
• checkpoint_file_ (defined in FinDispMolecularHessian) [protected]
• class_desc() const
• class_name() const
• class_version() const
• compute_hessian_from_gradients()
• d3natom() const (defined in FinDispMolecularHessian) [inline]
• d3natom() (defined in MolecularHessian)
• d3natom_ (defined in MolecularHessian) [protected]
• debug_ (defined in FinDispMolecularHessian) [protected]
• dereference() [inline]
• DescribedClass() (defined in DescribedClass)
• DescribedClass(const DescribedClass &) (defined in DescribedClass)
• dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in SavableState) [static]
• disp_ (defined in FinDispMolecularHessian) [protected]
• displace(int disp) (defined in FinDispMolecularHessian)
• displacement_point_group_ (defined in FinDispMolecularHessian) [protected]
• displacements(int irrep) const (defined in FinDispMolecularHessian)
• do_hess_for_irrep(int irrep, const RefSymmSCMatrix &dhessian, const RefSymmSCMatrix &xhessian) (defined in FinDispMolecularHessian) [protected]
• do_null_displacement_ (defined in FinDispMolecularHessian) [protected]
• eliminate_cubic_terms_ (defined in FinDispMolecularHessian) [protected]
• energy() const (defined in FinDispMolecularHessian)
• FinDispMolecularHessian(const Ref< MolecularEnergy > &) (defined in FinDispMolecularHessian)
• FinDispMolecularHessian(const Ref< KeyVal > &) (defined in FinDispMolecularHessian)
• FinDispMolecularHessian(StateIn &) (defined in FinDispMolecularHessian)
• get_disp(int disp, int &irrep, int &index, double &coef) (defined in FinDispMolecularHessian) [protected]
• gradients_ (defined in FinDispMolecularHessian) [protected]
• identifier() [inline]
• init() (defined in FinDispMolecularHessian) [protected]
• key_restore_state(StateIn &si, const char *keyword) [static]
• lock_ptr() const
• managed() const [inline]
• managed() const [inline]
• matrixkit() const (defined in FinDispMolecularHessian) [inline]
• matrixkit_ (defined in MolecularHessian) [protected]
• mol_ (defined in MolecularHessian) [protected]
• mole_ (defined in FinDispMolecularHessian) [protected]
• MolecularHessian() (defined in MolecularHessian)
• MolecularHessian(const Ref< KeyVal > &) (defined in MolecularHessian)
• MolecularHessian(StateIn &) (defined in MolecularHessian)
• ndisp_ (defined in FinDispMolecularHessian) [protected]
• ndisplace() const (defined in FinDispMolecularHessian)
• ndisplacements_done() const (defined in FinDispMolecularHessian) [inline]
• nirrep_ (defined in FinDispMolecularHessian) [protected]
• nreference() const [inline]
• only_totally_symmetric_ (defined in FinDispMolecularHessian) [protected]
• operator=(const SavableState &) (defined in SavableState)
• operator=(const DescribedClass &) (defined in DescribedClass)
• operator=(const RefCount &) (defined in RefCount) [inline, protected]
• original_geometry() (defined in FinDispMolecularHessian)
• original_geometry_ (defined in FinDispMolecularHessian) [protected]
• original_point_group_ (defined in FinDispMolecularHessian) [protected]
• print(std::ostream &=ExEnv::out()) const [virtual]
• read_cartesian_hessian(const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess) (defined in MolecularHessian) [static]
• RefCount() (defined in RefCount) [inline, protected]
• RefCount(const RefCount &) (defined in RefCount) [inline, protected]
• reference() [inline]
• restart() (defined in FinDispMolecularHessian) [protected]
• restart_ (defined in FinDispMolecularHessian) [protected]
• restart_file_ (defined in FinDispMolecularHessian) [protected]
• restore_displacements(StateIn &) (defined in FinDispMolecularHessian)
• 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_checkpoint(int c) [inline]
• set_energy(const Ref< MolecularEnergy > &energy) (defined in FinDispMolecularHessian)
• set_gradient(int disp, const RefSCVector &grad) (defined in FinDispMolecularHessian)
• symbasis_ (defined in FinDispMolecularHessian) [protected]
• unlock_ptr() const
• unmanage() [inline]
• use_locks(bool inVal)
• write_cartesian_hessian(const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess) (defined in MolecularHessian) [static]
• ~DescribedClass() (defined in DescribedClass) [virtual]
• ~FinDispMolecularHessian() (defined in FinDispMolecularHessian)
• ~Identity() (defined in Identity) [virtual]
• ~MolecularHessian() (defined in MolecularHessian)
• ~RefCount() (defined in RefCount) [virtual]
• ~SavableState() (defined in SavableState) [virtual]

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