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<h1>orthog.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 
<a name="l00002"></a>00002 <span class="comment">//</span>
<a name="l00003"></a>00003 <span class="comment">// orthog.h -- orthogonalize the basis set</span>
<a name="l00004"></a>00004 <span class="comment">//</span>
<a name="l00005"></a>00005 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span>
<a name="l00006"></a>00006 <span class="comment">//</span>
<a name="l00007"></a>00007 <span class="comment">// Author: Curtis Janssen &lt;cljanss@ca.sandia.gov&gt;</span>
<a name="l00008"></a>00008 <span class="comment">// Maintainer: LPS</span>
<a name="l00009"></a>00009 <span class="comment">//</span>
<a name="l00010"></a>00010 <span class="comment">// This file is part of the SC Toolkit.</span>
<a name="l00011"></a>00011 <span class="comment">//</span>
<a name="l00012"></a>00012 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span>
<a name="l00013"></a>00013 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span>
<a name="l00014"></a>00014 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span>
<a name="l00015"></a>00015 <span class="comment">// any later version.</span>
<a name="l00016"></a>00016 <span class="comment">//</span>
<a name="l00017"></a>00017 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span>
<a name="l00018"></a>00018 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00019"></a>00019 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</span>
<a name="l00020"></a>00020 <span class="comment">// GNU Library General Public License for more details.</span>
<a name="l00021"></a>00021 <span class="comment">//</span>
<a name="l00022"></a>00022 <span class="comment">// You should have received a copy of the GNU Library General Public License</span>
<a name="l00023"></a>00023 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to</span>
<a name="l00024"></a>00024 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span>
<a name="l00025"></a>00025 <span class="comment">//</span>
<a name="l00026"></a>00026 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span>
<a name="l00027"></a>00027 <span class="comment">//</span>
<a name="l00028"></a>00028 
<a name="l00029"></a>00029 <span class="preprocessor">#ifndef _chemistry_qc_basis_orthog_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_orthog_h</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span>
<a name="l00032"></a>00032 <span class="preprocessor">#include &lt;util/state/state.h&gt;</span>
<a name="l00033"></a>00033 <span class="preprocessor">#include &lt;math/scmat/matrix.h&gt;</span>
<a name="l00034"></a>00034 
<a name="l00035"></a>00035 <span class="keyword">namespace </span>sc {
<a name="l00036"></a>00036 
<a name="l00038"></a><a class="code" href="classsc_1_1OverlapOrthog.html">00038</a> <span class="keyword">class </span><a class="code" href="classsc_1_1OverlapOrthog.html" title="This class computes the orthogonalizing transform for a basis set.">OverlapOrthog</a>: <span class="keyword">virtual</span> <span class="keyword">public</span> <a class="code" href="classsc_1_1SavableState.html" title="Base class for objects that can save/restore state.">SavableState</a> {
<a name="l00039"></a>00039   <span class="keyword">public</span>:
<a name="l00040"></a>00040     
<a name="l00042"></a><a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e">00042</a>     <span class="keyword">enum</span> <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OrthogMethod</a> { Symmetric=1, Canonical=2, GramSchmidt=3 };
<a name="l00043"></a>00043 
<a name="l00044"></a>00044   <span class="keyword">private</span>:
<a name="l00045"></a>00045     <span class="keywordtype">int</span> debug_;
<a name="l00046"></a>00046 
<a name="l00047"></a>00047     <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> dim_;
<a name="l00048"></a>00048     <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> orthog_dim_;
<a name="l00049"></a>00049 
<a name="l00050"></a>00050     <span class="comment">// The tolerance for linearly independent basis functions.</span>
<a name="l00051"></a>00051     <span class="comment">// The intepretation depends on the orthogonalization method.</span>
<a name="l00052"></a>00052     <span class="keywordtype">double</span> lindep_tol_;
<a name="l00053"></a>00053     <span class="comment">// The number of linearly dependent functions</span>
<a name="l00054"></a>00054     <span class="keywordtype">int</span> nlindep_;
<a name="l00055"></a>00055     <span class="comment">// The orthogonalization method</span>
<a name="l00056"></a>00056     <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OrthogMethod</a> orthog_method_;
<a name="l00057"></a>00057     <span class="comment">// The orthogonalization matrices</span>
<a name="l00058"></a>00058     <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> orthog_trans_;
<a name="l00059"></a>00059     <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> orthog_trans_inverse_;
<a name="l00060"></a>00060     <span class="comment">// The maximum and minimum residuals from the orthogonalization</span>
<a name="l00061"></a>00061     <span class="comment">// procedure.  The interpretation depends on the method used.</span>
<a name="l00062"></a>00062     <span class="comment">// For symmetry and canonical, these are the min and max overlap</span>
<a name="l00063"></a>00063     <span class="comment">// eigenvalues.  These are the residuals for the basis functions</span>
<a name="l00064"></a>00064     <span class="comment">// that actually end up being used.</span>
<a name="l00065"></a>00065     <span class="keywordtype">double</span> min_orthog_res_;
<a name="l00066"></a>00066     <span class="keywordtype">double</span> max_orthog_res_;
<a name="l00067"></a>00067 
<a name="l00068"></a>00068     <span class="keywordtype">void</span> compute_overlap_eig(<a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>&amp; overlap_eigvec,
<a name="l00069"></a>00069                              <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a>&amp; overlap_isqrt_eigval,
<a name="l00070"></a>00070                              <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a>&amp; overlap_sqrt_eigval);
<a name="l00071"></a>00071     <span class="keywordtype">void</span> compute_symmetric_orthog();
<a name="l00072"></a>00072     <span class="keywordtype">void</span> compute_canonical_orthog();
<a name="l00073"></a>00073     <span class="keywordtype">void</span> compute_gs_orthog();
<a name="l00074"></a>00074     <span class="keywordtype">void</span> compute_orthog_trans();
<a name="l00075"></a>00075 
<a name="l00076"></a>00076     <span class="comment">// WARNING: after a SavableState save/restore, these two members will</span>
<a name="l00077"></a>00077     <span class="comment">// be null.  There is really no need to store these anyway--should be</span>
<a name="l00078"></a>00078     <span class="comment">// removed.</span>
<a name="l00079"></a>00079     <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> overlap_;
<a name="l00080"></a>00080     <a class="code" href="classsc_1_1Ref.html">Ref&lt;SCMatrixKit&gt;</a> result_kit_; <span class="comment">// this kit is used for the result matrices</span>
<a name="l00081"></a>00081 
<a name="l00082"></a>00082   <span class="keyword">public</span>:
<a name="l00083"></a>00083     <a class="code" href="classsc_1_1OverlapOrthog.html" title="This class computes the orthogonalizing transform for a basis set.">OverlapOrthog</a>(<a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OrthogMethod</a> method,
<a name="l00084"></a>00084                   <span class="keyword">const</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> &amp;overlap,
<a name="l00085"></a>00085                   <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;SCMatrixKit&gt;</a> &amp;result_kit,
<a name="l00086"></a>00086                   <span class="keywordtype">double</span> lindep_tolerance,
<a name="l00087"></a>00087                   <span class="keywordtype">int</span> debug = 0);
<a name="l00088"></a>00088 
<a name="l00089"></a>00089     <a class="code" href="classsc_1_1OverlapOrthog.html" title="This class computes the orthogonalizing transform for a basis set.">OverlapOrthog</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&amp;);
<a name="l00090"></a>00090 
<a name="l00091"></a>00091     <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1OverlapOrthog.html" title="This class computes the orthogonalizing transform for a basis set.">OverlapOrthog</a>();
<a name="l00092"></a>00092 
<a name="l00093"></a>00093     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1OverlapOrthog.html#d3fd33fc8098f6edf41f1e15a2d78d55" title="Save the base classes (with save_data_state) and the members in the same order that...">save_data_state</a>(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&amp;);
<a name="l00094"></a>00094 
<a name="l00095"></a>00095     <span class="keywordtype">void</span> reinit(<a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OrthogMethod</a> method,
<a name="l00096"></a>00096                 <span class="keyword">const</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> &amp;overlap,
<a name="l00097"></a>00097                 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;SCMatrixKit&gt;</a> &amp;result_kit,
<a name="l00098"></a>00098                 <span class="keywordtype">double</span> lindep_tolerance,
<a name="l00099"></a>00099                 <span class="keywordtype">int</span> debug = 0);
<a name="l00100"></a>00100 
<a name="l00101"></a>00101     <span class="keywordtype">double</span> min_orthog_res()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> min_orthog_res_; }
<a name="l00102"></a>00102     <span class="keywordtype">double</span> max_orthog_res()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> max_orthog_res_; }
<a name="l00103"></a>00103 
<a name="l00104"></a>00104     Ref&lt;OverlapOrthog&gt; copy() <span class="keyword">const</span>;
<a name="l00105"></a>00105 
<a name="l00107"></a><a class="code" href="classsc_1_1OverlapOrthog.html#27d4045466efb3d4f1a1846410d01c69">00107</a>     <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OrthogMethod</a> <a class="code" href="classsc_1_1OverlapOrthog.html#27d4045466efb3d4f1a1846410d01c69" title="Returns the orthogonalization method.">orthog_method</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> orthog_method_; }
<a name="l00108"></a>00108 
<a name="l00110"></a><a class="code" href="classsc_1_1OverlapOrthog.html#e84a08782a748157edd58c9e244b3462">00110</a>     <span class="keywordtype">double</span> <a class="code" href="classsc_1_1OverlapOrthog.html#e84a08782a748157edd58c9e244b3462" title="Returns the tolerance for linear dependencies.">lindep_tol</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> lindep_tol_; }
<a name="l00111"></a>00111 
<a name="l00118"></a>00118     <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> <a class="code" href="classsc_1_1OverlapOrthog.html#0574cd4ebac317cb6db25bfa082b606d" title="Returns a matrix which does the requested transform from a basis to an orthogonal...">basis_to_orthog_basis</a>();
<a name="l00119"></a>00119 
<a name="l00123"></a>00123     <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> <a class="code" href="classsc_1_1OverlapOrthog.html#3b444098e91a9448e85b0207db30879d" title="Returns the inverse of the transformation returned by basis_to_orthog_basis.">basis_to_orthog_basis_inverse</a>();
<a name="l00124"></a>00124 
<a name="l00125"></a>00125     <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> dim();
<a name="l00126"></a>00126     <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> orthog_dim();
<a name="l00127"></a>00127 
<a name="l00131"></a>00131     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1OverlapOrthog.html#67f4f2ea5665d5239a0328fd739340fc" title="Returns the number of linearly dependent functions eliminated from the orthogonal...">nlindep</a>();
<a name="l00132"></a>00132 };
<a name="l00133"></a>00133 
<a name="l00134"></a>00134 }
<a name="l00135"></a>00135 
<a name="l00136"></a>00136 <span class="preprocessor">#endif</span>
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