#include <fdhess.h>
Inheritance diagram for FinDispMolecularHessian
Public Methods | |
| FinDispMolecularHessian (const Ref< MolecularEnergy > &) | |
| FinDispMolecularHessian (const Ref< KeyVal > &) | |
| FinDispMolecularHessian (StateIn &) | |
| ~FinDispMolecularHessian () | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. More... | |
| RefSymmSCMatrix | compute_hessian_from_gradients () |
| These members are used to compute a cartesian hessian from gradients at finite displacements. | |
| int | ndisplace () const |
| int | ndisplacements_done () const |
| RefSCMatrix | displacements (int irrep) const |
| void | displace (int disp) |
| void | original_geometry () |
| void | set_gradient (int disp, const RefSCVector &grad) |
| void | checkpoint_displacements (StateOut &) |
| void | restore_displacements (StateIn &) |
| RefSymmSCMatrix | cartesian_hessian () |
| This returns the cartesian hessian. More... | |
| void | set_checkpoint (int c) |
| Set checkpoint option. | |
| int | checkpoint () const |
| Return the current value of the checkpoint option. | |
| void | set_energy (const Ref< MolecularEnergy > &energy) |
| MolecularEnergy* | energy () const |
| Ref<SCMatrixKit> | matrixkit () const |
| RefSCDimension | d3natom () const |
Protected Methods | |
| void | get_disp (int disp, int &irrep, int &index, double &coef) |
| void | do_hess_for_irrep (int irrep, const RefSymmSCMatrix &dhessian, const RefSymmSCMatrix &xhessian) |
| void | init () |
| void | restart () |
Protected Attributes | |
| Ref<MolecularEnergy> | mole_ |
| Ref<PointGroup> | displacement_point_group_ |
| Ref<PointGroup> | original_point_group_ |
| RefSCVector | original_geometry_ |
| double | disp_ |
| double | accuracy_ |
| int | ndisp_ |
| int | nirrep_ |
| int | restart_ |
| char* | restart_file_ |
| int | checkpoint_ |
| char* | checkpoint_file_ |
| int | only_totally_symmetric_ |
| int | eliminate_cubic_terms_ |
| int | do_null_displacement_ |
| int | debug_ |
| RefSCMatrix | symbasis_ |
| RefSCVector* | gradients_ |
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This returns the cartesian hessian. If it has not yet been computed, it will be computed by finite displacements. |
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Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from SavableState. |