| sc::DiagMolecularHessian(3) | MPQC | sc::DiagMolecularHessian(3) |
sc::DiagMolecularHessian - DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.
#include <hess.h>
Inherits sc::MolecularHessian.
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.
double diag_
DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.
The DiagMolecularHessian KeyVal constructor is used to generate a DiagMolecularHessian object from the input. It reads the keywords below.
KeywordTypeDefaultDescription diagdouble1.0Specifies the diagonal elements of the hessian.
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 |