| sc::GuessMolecularHessian(3) | MPQC | sc::GuessMolecularHessian(3) |
sc::GuessMolecularHessian - GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
#include <hess.h>
Inherits sc::MolecularHessian.
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.
Ref< MolecularCoor > coor_
GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
The GuessMolecularHessian KeyVal constructor is used to generate a GuessMolecularHessian object from the input. It reads the keywords below.
KeywordTypeDefaultDescription coorMolecularCoornoneThis 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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |