.TH "sc::RedundMolecularCoor" 3 "Fri Dec 2 2022" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
.nh
.SH NAME
sc::RedundMolecularCoor \- The \fBRedundMolecularCoor\fP class provides a redundant set of simple internal coordinates\&.  

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

.in +1c
.ti -1c
.RI "\fBRedundMolecularCoor\fP (\fBRef\fP< \fBMolecule\fP > &mol)"
.br
.ti -1c
.RI "\fBRedundMolecularCoor\fP (\fBStateIn\fP &)"
.br
.ti -1c
.RI "\fBRedundMolecularCoor\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
.br
.RI "The \fBKeyVal\fP constructor\&. "
.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 \fBform_coordinates\fP (int keep_variable=0)"
.br
.RI "Actually form the variable and constant internal coordinates from the simple internal coordinates\&. "
.ti -1c
.RI "void \fBguess_hessian\fP (\fBRefSymmSCMatrix\fP &hessian)"
.br
.RI "Form the approximate hessian\&. "
.ti -1c
.RI "\fBRefSymmSCMatrix\fP \fBinverse_hessian\fP (\fBRefSymmSCMatrix\fP &)"
.br
.RI "Invert the hessian\&. "
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBRedundMolecularCoor\fP class provides a redundant set of simple internal coordinates\&. 
.SH "Member Function Documentation"
.PP 
.SS "void sc::RedundMolecularCoor::form_coordinates (int keep_variable = \fC0\fP)\fC [virtual]\fP"

.PP
Actually form the variable and constant internal coordinates from the simple internal coordinates\&. 
.PP
Implements \fBsc::IntMolecularCoor\fP\&.
.SS "void sc::RedundMolecularCoor::guess_hessian (\fBRefSymmSCMatrix\fP & hessian)\fC [virtual]\fP"

.PP
Form the approximate hessian\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "\fBRefSymmSCMatrix\fP sc::RedundMolecularCoor::inverse_hessian (\fBRefSymmSCMatrix\fP &)\fC [virtual]\fP"

.PP
Invert the hessian\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "void sc::RedundMolecularCoor::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::IntMolecularCoor\fP\&.

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