#include <hess.h>
Inheritance diagram for sc::DiagMolecularHessian:
Public Member Functions | |
DiagMolecularHessian (const Ref< KeyVal > &) | |
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. | |
DiagMolecularHessian (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 | |
double | diag_ |
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input.
It reads the keywords below.
Keyword | Type | Default | Description |
diag | double | 1.0 | Specifies the diagonal elements of the hessian.
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void sc::DiagMolecularHessian::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.