ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file. More...
#include <hess.h>
Inheritance diagram for sc::ReadMolecularHessian:
Public Member Functions | |
| ReadMolecularHessian (const Ref< KeyVal > &) | |
| The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input. | |
| ReadMolecularHessian (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 | |
| char * | filename_ |
Detailed Description
ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
Constructor & Destructor Documentation
| sc::ReadMolecularHessian::ReadMolecularHessian | ( | const Ref< KeyVal > & | ) |
The ReadMolecularHessian KeyVal constructor is used to generate a ReadMolecularHessian object from the input.
It reads the keywords below.
| Keyword | Type | Default | Description |
filename | string | basename .hess | The name of the file from which the hessian is read. |
Member Function Documentation
| void sc::ReadMolecularHessian::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: