.TH "sc::CartMolecularCoor" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::CartMolecularCoor \- The \fBCartMolecularCoor\fP class implements Cartesian coordinates in a way suitable for use in geometry optimizations\&.  

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

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.RI "\fBCartMolecularCoor\fP (\fBRef\fP< \fBMolecule\fP > &mol)"
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.RI "\fBCartMolecularCoor\fP (\fBStateIn\fP &)"
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.RI "\fBCartMolecularCoor\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
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.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
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.RI "virtual \fBRefSCDimension\fP \fBdim\fP ()"
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.RI "These implement the virtual functions inherited from \fBMolecularCoor\fP\&. "
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.RI "virtual int \fBto_cartesian\fP (const \fBRef\fP< \fBMolecule\fP > &, const \fBRefSCVector\fP &internal)"
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.RI "virtual int \fBto_internal\fP (\fBRefSCVector\fP &internal)"
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.RI "Fill in the vector ``internal'' with the current internal coordinates\&. "
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.RI "virtual int \fBto_cartesian\fP (\fBRefSCVector\fP &cartesian, \fBRefSCVector\fP &internal)"
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.RI "Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and copy these Cartesian coordinate gradients to ``cartesian''\&. "
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.RI "virtual int \fBto_internal\fP (\fBRefSCVector\fP &internal, \fBRefSCVector\fP &cartesian)"
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.RI "Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and copy these internal coordinate gradients to ``internal''\&. "
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.RI "virtual int \fBto_cartesian\fP (\fBRefSymmSCMatrix\fP &cart, \fBRefSymmSCMatrix\fP &internal)"
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.RI "Convert the internal coordinate Hessian \fCinternal'' to Cartesian coordinates and copy the result to\fPcartesian''\&. "
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.RI "virtual int \fBto_internal\fP (\fBRefSymmSCMatrix\fP &internal, \fBRefSymmSCMatrix\fP &cart)"
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.RI "Convert the Cartesian coordinate Hessian \fCcartesian'' to internal coordinates and copy the result to\fPinternal''\&. "
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.RI "virtual void \fBprint\fP (std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "Print the coordinate\&. "
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.RI "virtual void \fBprint_simples\fP (std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "void \fBguess_hessian\fP (\fBRefSymmSCMatrix\fP &hessian)"
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.RI "Calculate an approximate hessian and place the result in ``hessian''\&. "
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.RI "\fBRefSymmSCMatrix\fP \fBinverse_hessian\fP (\fBRefSymmSCMatrix\fP &)"
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.RI "Given an Hessian, return the inverse of that hessian\&. "
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.SS "Protected Member Functions"

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.RI "virtual void \fBinit\fP ()"
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.RI "Initializes the dimensions\&. "
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.SS "Protected Attributes"

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.RI "\fBRefSCDimension\fP \fBdim_\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBCartMolecularCoor\fP class implements Cartesian coordinates in a way suitable for use in geometry optimizations\&. 

\fBCartMolecularCoor\fP is a \fBSavableState\fP has \fBStateIn\fP and \fBKeyVal\fP constructors\&. \fBCartMolecularCoor\fP is derived from \fBMolecularCoor\fP\&. 
.SH "Member Function Documentation"
.PP 
.SS "\fBRefSymmSCMatrix\fP sc::CartMolecularCoor::inverse_hessian (\fBRefSymmSCMatrix\fP &)\fC [virtual]\fP"

.PP
Given an Hessian, return the inverse of that hessian\&. For singular matrices this should return the generalized inverse\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "void sc::CartMolecularCoor::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::MolecularCoor\fP\&.
.SS "virtual int sc::CartMolecularCoor::to_cartesian (\fBRefSCVector\fP & cartesian, \fBRefSCVector\fP & internal)\fC [virtual]\fP"

.PP
Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and copy these Cartesian coordinate gradients to ``cartesian''\&. Only the variable internal coordinate gradients are transformed\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "virtual int sc::CartMolecularCoor::to_cartesian (\fBRefSymmSCMatrix\fP & cartesian, \fBRefSymmSCMatrix\fP & internal)\fC [virtual]\fP"

.PP
Convert the internal coordinate Hessian \fCinternal'' to Cartesian coordinates and copy the result to\fPcartesian''\&. Only the variable internal coordinate force constants are transformed\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "virtual int sc::CartMolecularCoor::to_internal (\fBRefSCVector\fP & internal)\fC [virtual]\fP"

.PP
Fill in the vector ``internal'' with the current internal coordinates\&. Note that this member will update the values of the variable internal coordinates\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "virtual int sc::CartMolecularCoor::to_internal (\fBRefSCVector\fP & internal, \fBRefSCVector\fP & cartesian)\fC [virtual]\fP"

.PP
Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and copy these internal coordinate gradients to ``internal''\&. Only the variable internal coordinate gradients are calculated\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.
.SS "virtual int sc::CartMolecularCoor::to_internal (\fBRefSymmSCMatrix\fP & internal, \fBRefSymmSCMatrix\fP & cartesian)\fC [virtual]\fP"

.PP
Convert the Cartesian coordinate Hessian \fCcartesian'' to internal coordinates and copy the result to\fPinternal''\&. Only the variable internal coordinate force constants are calculated\&. 
.PP
Implements \fBsc::MolecularCoor\fP\&.

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