.TH "sc::EFCOpt" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
.nh
.SH NAME
sc::EFCOpt \- The \fBEFCOpt\fP class implements eigenvector following as described by Baker in J\&.  

.SH SYNOPSIS
.br
.PP
.PP
\fC#include <efc\&.h>\fP
.PP
Inherits \fBsc::Optimize\fP\&.
.SS "Public Member Functions"

.in +1c
.ti -1c
.RI "\fBEFCOpt\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
.br
.RI "The \fBKeyVal\fP constructor reads the following keywords: "
.ti -1c
.RI "\fBEFCOpt\fP (\fBStateIn\fP &)"
.br
.ti -1c
.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
.br
.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
.ti -1c
.RI "void \fBapply_transform\fP (const \fBRef\fP< \fBNonlinearTransform\fP > &)"
.br
.ti -1c
.RI "void \fBinit\fP ()"
.br
.RI "Initialize the optimizer\&. "
.ti -1c
.RI "int \fBupdate\fP ()"
.br
.RI "Take a step\&. "
.in -1c
.SS "Protected Attributes"

.in +1c
.ti -1c
.RI "int \fBtstate\fP"
.br
.ti -1c
.RI "int \fBmodef\fP"
.br
.ti -1c
.RI "double \fBmaxabs_gradient\fP"
.br
.ti -1c
.RI "double \fBconvergence_\fP"
.br
.ti -1c
.RI "double \fBaccuracy_\fP"
.br
.ti -1c
.RI "\fBRefSymmSCMatrix\fP \fBhessian_\fP"
.br
.ti -1c
.RI "\fBRef\fP< \fBHessianUpdate\fP > \fBupdate_\fP"
.br
.ti -1c
.RI "\fBRefSCVector\fP \fBlast_mode_\fP"
.br
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBEFCOpt\fP class implements eigenvector following as described by Baker in J\&. 

Comput\&. Chem\&., Vol 7, No 4, 385-395, 1986\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::EFCOpt::EFCOpt (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor reads the following keywords: 
.IP "\fB\fCupdate\fP\fP" 1c
This gives an \fBHessianUpdate\fP object\&. The default is to not update the hessian\&.
.PP
.IP "\fB\fCtransition_state\fP\fP" 1c
If this is true than a transition state search will be performed\&. The default is false\&.
.PP
.IP "\fB\fCmode_following\fP\fP" 1c
If this is true, then the initial search direction for a transition state search will be choosen to similar to the first coordinate of the \fBFunction\fP\&. The default is false\&.
.PP
.IP "\fB\fChessian\fP\fP" 1c
By default, the guess hessian is obtained from the \fBFunction\fP object\&. This keyword specifies an lower triangle array (the second index must be less than or equal to than the first) that replaces the guess hessian\&. If some of the elements are not given, elements from the guess hessian will be used\&.
.PP
.IP "\fB\fCaccuracy\fP\fP" 1c
The accuracy with which the first gradient will be computed\&. If this is too large, it may be necessary to evaluate the first gradient point twice\&. If it is too small, it may take longer to evaluate the first point\&. The default is 0\&.0001\&.
.PP
.PP

.SH "Member Function Documentation"
.PP 
.SS "void sc::EFCOpt::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
.PP
Reimplemented from \fBsc::SavableState\fP\&.
.SS "int sc::EFCOpt::update ()\fC [virtual]\fP"

.PP
Take a step\&. Returns 1 if the optimization has converged, otherwise 0\&. 
.PP
Implements \fBsc::Optimize\fP\&.

.SH "Author"
.PP 
Generated automatically by Doxygen for MPQC from the source code\&.