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<h1>wfn.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span>
<a name="l00002"></a>00002 <span class="comment">// wfn.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</span>
<a name="l00008"></a>00008 <span class="comment">//</span>
<a name="l00009"></a>00009 <span class="comment">// This file is part of the SC Toolkit.</span>
<a name="l00010"></a>00010 <span class="comment">//</span>
<a name="l00011"></a>00011 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span>
<a name="l00012"></a>00012 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span>
<a name="l00013"></a>00013 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span>
<a name="l00014"></a>00014 <span class="comment">// any later version.</span>
<a name="l00015"></a>00015 <span class="comment">//</span>
<a name="l00016"></a>00016 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span>
<a name="l00017"></a>00017 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00018"></a>00018 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00019"></a>00019 <span class="comment">// GNU Library General Public License for more details.</span>
<a name="l00020"></a>00020 <span class="comment">//</span>
<a name="l00021"></a>00021 <span class="comment">// You should have received a copy of the GNU Library General Public License</span>
<a name="l00022"></a>00022 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</span>
<a name="l00023"></a>00023 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span>
<a name="l00024"></a>00024 <span class="comment">//</span>
<a name="l00025"></a>00025 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span>
<a name="l00026"></a>00026 <span class="comment">//</span>
<a name="l00027"></a>00027
<a name="l00028"></a>00028 <span class="preprocessor">#ifndef _chemistry_qc_wfn_wfn_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_wfn_wfn_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <iostream></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/misc/compute.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <math/scmat/matrix.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <math/scmat/vector3.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/molecule/energy.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span>
<a name="l00042"></a>00042 <span class="preprocessor">#include <chemistry/qc/basis/integral.h></span>
<a name="l00043"></a>00043 <span class="preprocessor">#include <chemistry/qc/basis/orthog.h></span>
<a name="l00044"></a>00044
<a name="l00045"></a>00045 <span class="keyword">namespace </span>sc {
<a name="l00046"></a>00046
<a name="l00048"></a><a class="code" href="classsc_1_1Wavefunction.html">00048</a> <span class="keyword">class </span><a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1MolecularEnergy.html" title="The MolecularEnergy abstract class inherits from the Function class.">MolecularEnergy</a> {
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> aodim_;
<a name="l00051"></a>00051 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> sodim_;
<a name="l00052"></a>00052 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> basiskit_;
<a name="l00053"></a>00053
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> overlap_;
<a name="l00055"></a>00055 <a class="code" href="classsc_1_1AccResult.html">ResultRefSymmSCMatrix</a> hcore_;
<a name="l00056"></a>00056 <a class="code" href="classsc_1_1AccResult.html">ResultRefSCMatrix</a> natural_orbitals_;
<a name="l00057"></a>00057 <a class="code" href="classsc_1_1AccResult.html">ResultRefDiagSCMatrix</a> natural_density_;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keywordtype">double</span> * bs_values;
<a name="l00060"></a>00060 <span class="keywordtype">double</span> * bsg_values;
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> gbs_;
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1Ref.html">Ref<Integral></a> integral_;
<a name="l00064"></a>00064
<a name="l00065"></a>00065 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> atom_basis_;
<a name="l00066"></a>00066 <span class="keywordtype">double</span> * atom_basis_coef_;
<a name="l00067"></a>00067
<a name="l00068"></a>00068 <span class="keywordtype">double</span> lindep_tol_;
<a name="l00069"></a>00069 <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OverlapOrthog::OrthogMethod</a> orthog_method_;
<a name="l00070"></a>00070 <a class="code" href="classsc_1_1Ref.html">Ref<OverlapOrthog></a> orthog_;
<a name="l00071"></a>00071
<a name="l00072"></a>00072 <span class="keywordtype">int</span> print_nao_;
<a name="l00073"></a>00073 <span class="keywordtype">int</span> print_npa_;
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <span class="keywordtype">void</span> init_orthog();
<a name="l00076"></a>00076
<a name="l00077"></a>00077 <span class="keywordtype">void</span> set_up_charge_types(std::vector<int> &q_pc,
<a name="l00078"></a>00078 std::vector<int> &q_cd,
<a name="l00079"></a>00079 std::vector<int> &n_pc,
<a name="l00080"></a>00080 std::vector<int> &n_cd);
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <span class="keywordtype">double</span> nuc_rep_pc_pc(<span class="keyword">const</span> std::vector<int>&,<span class="keyword">const</span> std::vector<int>&,<span class="keywordtype">bool</span>);
<a name="l00083"></a>00083 <span class="keywordtype">double</span> nuc_rep_pc_cd(<span class="keyword">const</span> std::vector<int>&,<span class="keyword">const</span> std::vector<int>&);
<a name="l00084"></a>00084 <span class="keywordtype">double</span> nuc_rep_cd_cd(<span class="keyword">const</span> std::vector<int>&,<span class="keyword">const</span> std::vector<int>&,<span class="keywordtype">bool</span>);
<a name="l00085"></a>00085 <span class="keywordtype">void</span> scale_atom_basis_coef();
<a name="l00086"></a>00086
<a name="l00087"></a>00087 <span class="keywordtype">void</span> nuc_rep_grad_pc_pc(<span class="keywordtype">double</span> **grad,
<a name="l00088"></a>00088 <span class="keyword">const</span> std::vector<int>&c1,
<a name="l00089"></a>00089 <span class="keyword">const</span> std::vector<int>&c2,
<a name="l00090"></a>00090 <span class="keywordtype">bool</span> uniq);
<a name="l00091"></a>00091 <span class="keywordtype">void</span> nuc_rep_grad_pc_cd(<span class="keywordtype">double</span> **grad,
<a name="l00092"></a>00092 <span class="keyword">const</span> std::vector<int>&c1,
<a name="l00093"></a>00093 <span class="keyword">const</span> std::vector<int>&c2);
<a name="l00094"></a>00094 <span class="keywordtype">void</span> nuc_rep_grad_cd_cd(<span class="keywordtype">double</span> **grad,
<a name="l00095"></a>00095 <span class="keyword">const</span> std::vector<int>&c1,
<a name="l00096"></a>00096 <span class="keyword">const</span> std::vector<int>&c2,
<a name="l00097"></a>00097 <span class="keywordtype">bool</span> uniq);
<a name="l00098"></a>00098
<a name="l00099"></a>00099 <span class="keyword">protected</span>:
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <span class="keywordtype">int</span> debug_;
<a name="l00102"></a>00102
<a name="l00103"></a>00103 <span class="keywordtype">double</span> min_orthog_res();
<a name="l00104"></a>00104 <span class="keywordtype">double</span> max_orthog_res();
<a name="l00105"></a>00105
<a name="l00106"></a>00106 <span class="keywordtype">void</span> copy_orthog_info(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<Wavefunction></a> &);
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="keyword">public</span>:
<a name="l00109"></a>00109 <a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00142"></a>00142 <a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00143"></a>00143 <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a>();
<a name="l00144"></a>00144
<a name="l00145"></a>00145 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#7acd34ddf2ab8eec66dfdbd6b190d5c2" 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>&);
<a name="l00146"></a>00146
<a name="l00147"></a>00147 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1Wavefunction.html#715529ba524445185f6c23c304048b3c" title="Returns the SO density.">density</a>(<span class="keyword">const</span> SCVector3&);
<a name="l00148"></a>00148 <span class="keywordtype">double</span> density_gradient(<span class="keyword">const</span> SCVector3&,<span class="keywordtype">double</span>*);
<a name="l00149"></a>00149 <span class="keywordtype">double</span> natural_orbital(<span class="keyword">const</span> SCVector3& r, <span class="keywordtype">int</span> iorb);
<a name="l00150"></a>00150 <span class="keywordtype">double</span> natural_orbital_density(<span class="keyword">const</span> SCVector3& r,
<a name="l00151"></a>00151 <span class="keywordtype">int</span> orb, <span class="keywordtype">double</span>* orbval = 0);
<a name="l00152"></a>00152 <span class="keywordtype">double</span> orbital(<span class="keyword">const</span> SCVector3& r, <span class="keywordtype">int</span> iorb, <span class="keyword">const</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& orbs);
<a name="l00153"></a>00153
<a name="l00154"></a>00154 <span class="keywordtype">double</span> orbital_density(<span class="keyword">const</span> SCVector3& r,
<a name="l00155"></a>00155 <span class="keywordtype">int</span> iorb,
<a name="l00156"></a>00156 <span class="keyword">const</span> <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& orbs,
<a name="l00157"></a>00157 <span class="keywordtype">double</span>* orbval = 0);
<a name="l00158"></a>00158
<a name="l00160"></a>00160 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1Wavefunction.html#918c30b19f88bc653edb8d7857209823" title="Returns the charge.">charge</a>();
<a name="l00162"></a>00162 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1Wavefunction.html#ae3bba33ade716fe80fb5e6324b5e56f" title="Returns the number of electrons.">nelectron</a>() = 0;
<a name="l00163"></a>00163
<a name="l00165"></a>00165 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#715529ba524445185f6c23c304048b3c" title="Returns the SO density.">density</a>() = 0;
<a name="l00167"></a>00167 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#11f48c8fbddf848a40593adc1b75d8f9" title="Returns the AO density.">ao_density</a>();
<a name="l00169"></a>00169 <span class="keyword">virtual</span> <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_1Wavefunction.html#cb59b398c9e9bc23232965620eb0cb99" title="Returns the natural orbitals.">natural_orbitals</a>();
<a name="l00171"></a>00171 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#15d1904071949c6760df8cf716e33bb4" title="Returns the natural density (a diagonal matrix).">natural_density</a>();
<a name="l00172"></a>00172
<a name="l00174"></a>00174 <span class="keyword">virtual</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1Wavefunction.html#4b2c9463868bded01b8d5816ddddba75" title="Return 1 if the alpha density is not equal to the beta density.">spin_polarized</a>() = 0;
<a name="l00175"></a>00175
<a name="l00177"></a>00177 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#75d338eb27a97fb4253b051ab17758fe" title="Return alpha electron densities in the SO basis.">alpha_density</a>();
<a name="l00179"></a>00179 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#2d4e84012a5c565c69d3f582da2314cd" title="Return beta electron densities in the SO basis.">beta_density</a>();
<a name="l00181"></a>00181 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#bc55c686560de200ae019ea10441a71d" title="Return alpha electron densities in the AO basis.">alpha_ao_density</a>();
<a name="l00183"></a>00183 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#4294423b8bd2e265b111c41dff6db2f8" title="Return beta electron densities in the AO basis.">beta_ao_density</a>();
<a name="l00184"></a>00184
<a name="l00186"></a>00186 <span class="keyword">virtual</span> <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_1Wavefunction.html#a43a759785c1bf2d8823ac1b9eaa3c02" title="returns the ao to nao transformation matrix">nao</a>(<span class="keywordtype">double</span> *atom_charges=0);
<a name="l00187"></a>00187
<a name="l00189"></a>00189 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#75e12a8ea9c8e1b1e42a09efff79d103" title="Returns the SO overlap matrix.">overlap</a>();
<a name="l00191"></a>00191 <span class="keyword">virtual</span> <a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a> <a class="code" href="classsc_1_1Wavefunction.html#85888cd9b609c25bb135c75a58a448c5" title="Returns the SO core Hamiltonian.">core_hamiltonian</a>();
<a name="l00192"></a>00192
<a name="l00196"></a>00196 <span class="keyword">virtual</span> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1Wavefunction.html#9a83a087ec921759bdb13cf1f33686d2" title="Returns the nuclear repulsion energy.">nuclear_repulsion_energy</a>();
<a name="l00201"></a>00201 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#71d65a7e70848c507975622e6e70d1c2" title="Computes the nuclear repulsion gradient.">nuclear_repulsion_energy_gradient</a>(<span class="keywordtype">double</span> *g);
<a name="l00206"></a>00206 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#71d65a7e70848c507975622e6e70d1c2" title="Computes the nuclear repulsion gradient.">nuclear_repulsion_energy_gradient</a>(<span class="keywordtype">double</span> **g);
<a name="l00207"></a>00207
<a name="l00209"></a>00209 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> <a class="code" href="classsc_1_1Wavefunction.html#1d530b90f701f7742139ae15fd04ef98" title="Atomic orbital dimension.">ao_dimension</a>();
<a name="l00211"></a>00211 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> <a class="code" href="classsc_1_1Wavefunction.html#bcd9d440a28a5318f332122d2d7a8d4c" title="Symmetry adapted orbital dimension.">so_dimension</a>();
<a name="l00213"></a>00213 <a class="code" href="classsc_1_1RefSCDimension.html" title="The RefSCDimension class is a smart pointer to an SCDimension specialization.">RefSCDimension</a> <a class="code" href="classsc_1_1Wavefunction.html#d9a10dbb384a4e66695cef9d4f221c45" title="Orthogonalized symmetry adapted orbital dimension.">oso_dimension</a>();
<a name="l00215"></a>00215 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> <a class="code" href="classsc_1_1Wavefunction.html#ce122258ce3720172ae9bee14594b144" title="Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.">basis_matrixkit</a>();
<a name="l00217"></a>00217 <a class="code" href="classsc_1_1Ref.html">Ref<Molecule></a> <a class="code" href="classsc_1_1Wavefunction.html#f82f71760057afdb437db198385adcad" title="Returns the Molecule.">molecule</a>() <span class="keyword">const</span>;
<a name="l00219"></a>00219 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1Wavefunction.html#ec5ccc56d3724372566a64ef7c1f8efe" title="Returns the basis set.">basis</a>() <span class="keyword">const</span>;
<a name="l00221"></a>00221 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1Wavefunction.html#410f2c662fd08d05a8d52d7e5a3a78a4" title="Returns the basis set describing the nuclear charge distributions.">atom_basis</a>() <span class="keyword">const</span>;
<a name="l00224"></a>00224 <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code" href="classsc_1_1Wavefunction.html#4dc2a0cae324ff059c01fcdbba297ffb" title="Returns the coefficients of the nuclear charge distribution basis functions.">atom_basis_coef</a>() <span class="keyword">const</span>;
<a name="l00226"></a>00226 <a class="code" href="classsc_1_1Ref.html">Ref<Integral></a> <a class="code" href="classsc_1_1Wavefunction.html#0c5bb0c37167037fcea9a17ef7b21534" title="Returns the integral evaluator.">integral</a>();
<a name="l00227"></a>00227
<a name="l00228"></a>00228 <span class="comment">// override symmetry_changed from MolecularEnergy</span>
<a name="l00229"></a>00229 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#430436194aba4f7b0842de283aecd37e" title="Call this if you have changed the molecular symmetry of the molecule contained by...">symmetry_changed</a>();
<a name="l00230"></a>00230
<a name="l00237"></a>00237 <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_1Wavefunction.html#48e89faad9f2ac197527b1805f17a4ca" title="Returns a matrix which does the default transform from SO&#39;s to orthogonal SO&#39;s...">so_to_orthog_so</a>();
<a name="l00238"></a>00238
<a name="l00241"></a>00241 <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_1Wavefunction.html#e68d7904edacb7528274460e99aa7ef9" title="Returns the inverse of the transformation returned by so_to_orthog_so.">so_to_orthog_so_inverse</a>();
<a name="l00242"></a>00242
<a name="l00244"></a>00244 <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OverlapOrthog::OrthogMethod</a> <a class="code" href="classsc_1_1Wavefunction.html#a183bf91d25fad182eb914358fa822f0" title="Returns the orthogonalization method.">orthog_method</a>() <span class="keyword">const</span>;
<a name="l00246"></a>00246 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#b051cb40373590d9d89fbf807397b4ec" title="(Re)Sets the orthogonalization method and makes this obsolete">set_orthog_method</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OverlapOrthog::OrthogMethod</a>&);
<a name="l00247"></a>00247
<a name="l00249"></a>00249 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1Wavefunction.html#70f812fe60fbf428664de262ab3820a1" title="Returns the tolerance for linear dependencies.">lindep_tol</a>() <span class="keyword">const</span>;
<a name="l00251"></a>00251 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#e25891487f52d20bf6533e8437abbaaf" title="Re(Sets) the tolerance for linear dependencies.">set_lindep_tol</a>(<span class="keywordtype">double</span>);
<a name="l00252"></a>00252
<a name="l00253"></a>00253 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#595e2b893f887458c49b8872e4dde606" title="Marks all results as being out of date.">obsolete</a>();
<a name="l00254"></a>00254
<a name="l00255"></a>00255 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Wavefunction.html#0d61d5e42c629902db8d5b33e529cd3f" title="Print information about the object.">print</a>(std::ostream& = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00256"></a>00256 };
<a name="l00257"></a>00257
<a name="l00258"></a>00258 }
<a name="l00259"></a>00259
<a name="l00260"></a>00260 <span class="preprocessor">#endif</span>
<a name="l00261"></a>00261 <span class="preprocessor"></span>
<a name="l00262"></a>00262 <span class="comment">// Local Variables:</span>
<a name="l00263"></a>00263 <span class="comment">// mode: c++</span>
<a name="l00264"></a>00264 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00265"></a>00265 <span class="comment">// End:</span>
</pre></div></div>
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