sc::PowellUpdate
The PowellUpdate class is used to specify a Powell hessian update.
- Provided by: libsc-doc (Version: 2.3.1-21)
- Source: mpqc
- Report a bug
SYNOPSIS
#include <update.h>
Inherits sc::HessianUpdate.
Public Member Functions
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
> &)
Protected Attributes
RefSCVector xprev
RefSCVector gprev
Detailed Description
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).
Member Function Documentation
void sc::PowellUpdate::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::HessianUpdate.
Author
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