.TH "sc::OverlapOrthog" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::OverlapOrthog \- This class computes the orthogonalizing transform for a basis set\&.  

.SH SYNOPSIS
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.PP
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\fC#include <orthog\&.h>\fP
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Inherits \fBsc::SavableState\fP\&.
.SS "Public Types"

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.RI "enum \fBOrthogMethod\fP { \fBSymmetric\fP =1, \fBCanonical\fP =2, \fBGramSchmidt\fP =3 }"
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.RI "An enum for the types of orthogonalization\&. "
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.SS "Public Member Functions"

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.RI "\fBOverlapOrthog\fP (\fBOrthogMethod\fP method, const \fBRefSymmSCMatrix\fP &overlap, const \fBRef\fP< \fBSCMatrixKit\fP > &result_kit, double lindep_tolerance, int debug=0)"
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.RI "\fBOverlapOrthog\fP (\fBStateIn\fP &)"
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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 "void \fBreinit\fP (\fBOrthogMethod\fP method, const \fBRefSymmSCMatrix\fP &overlap, const \fBRef\fP< \fBSCMatrixKit\fP > &result_kit, double lindep_tolerance, int debug=0)"
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.RI "double \fBmin_orthog_res\fP () const"
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.RI "double \fBmax_orthog_res\fP () const"
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.RI "\fBRef\fP< \fBOverlapOrthog\fP > \fBcopy\fP () const"
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.RI "\fBOrthogMethod\fP \fBorthog_method\fP () const"
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.RI "Returns the orthogonalization method\&. "
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.RI "double \fBlindep_tol\fP () const"
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.RI "Returns the tolerance for linear dependencies\&. "
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.RI "\fBRefSCMatrix\fP \fBbasis_to_orthog_basis\fP ()"
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.RI "Returns a matrix which does the requested transform from a basis to an orthogonal basis\&. "
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.RI "\fBRefSCMatrix\fP \fBbasis_to_orthog_basis_inverse\fP ()"
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.RI "Returns the inverse of the transformation returned by basis_to_orthog_basis\&. "
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.RI "\fBRefSCDimension\fP \fBdim\fP ()"
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.RI "\fBRefSCDimension\fP \fBorthog_dim\fP ()"
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.RI "int \fBnlindep\fP ()"
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.RI "Returns the number of linearly dependent functions eliminated from the orthogonal basis\&. "
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
This class computes the orthogonalizing transform for a basis set\&. 
.SH "Member Function Documentation"
.PP 
.SS "\fBRefSCMatrix\fP sc::OverlapOrthog::basis_to_orthog_basis ()"

.PP
Returns a matrix which does the requested transform from a basis to an orthogonal basis\&. This could be either the symmetric or canonical orthogonalization matrix\&. The row dimension is the basis dimension and the column dimension is orthogonal basis dimension\&. An operator $O$ in the orthogonal basis is given by $X O X^T$ where $X$ is the return value of this function\&. 
.SS "void sc::OverlapOrthog::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\&.

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