sc::PowellUpdate(3) | MPQC | sc::PowellUpdate(3) |
sc::PowellUpdate - The PowellUpdate class is used to specify a Powell hessian update.
#include <update.h>
Inherits sc::HessianUpdate.
PowellUpdate (StateIn &)
PowellUpdate (const Ref< KeyVal > &)
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. void update (const
RefSymmSCMatrix &ihessian, const Ref< Function
> &func, const RefSCVector &xnew, const RefSCVector
&gnew)
void apply_transform (const Ref< NonlinearTransform
> &)
RefSCVector xprev
RefSCVector gprev
The PowellUpdate class is used to specify a Powell hessian update.
This hessian update method is the recommended method for use with transition state searches (the EFCOpt class can be used for transition state searches).
Reimplemented from sc::HessianUpdate.
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::HessianUpdate.
Implements sc::HessianUpdate.
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Fri Dec 2 2022 | Version 2.3.1 |