GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates. More...
#include <hess.h>
Public Member Functions | |
| GuessMolecularHessian (const Ref< KeyVal > &) | |
| The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. | |
| GuessMolecularHessian (StateIn &) | |
| 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. | |
| RefSymmSCMatrix | cartesian_hessian () |
| Return the hessian in cartesian coordinates. | |
Protected Attributes | |
| Ref< MolecularCoor > | coor_ |
Detailed Description
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
Constructor & Destructor Documentation
| sc::GuessMolecularHessian::GuessMolecularHessian | ( | const Ref< KeyVal > & | ) |
The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input.
It reads the keywords below.
| Keyword | Type | Default | Description |
coor | MolecularCoor | none | This gives the MolecularCoor object that is used to generate the guess hessian. It does not have to be the same MolecularCoor object that is used to optimize the molecule. |
Member Function Documentation
| void sc::GuessMolecularHessian::save_data_state | ( | StateOut & | ) | [virtual] |
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 sc::MolecularHessian.
The documentation for this class was generated from the following file: