#include <hess.h>
Inheritance diagram for sc::GuessMolecularHessian:
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_ |
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.
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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.