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<hr><h1>wfn.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// wfn.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_wfn_wfn_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_wfn_wfn_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <iostream></font>
00036
00037 <font class="preprocessor">#include <util/misc/compute.h></font>
00038 <font class="preprocessor">#include <math/scmat/matrix.h></font>
00039 <font class="preprocessor">#include <math/scmat/vector3.h></font>
00040 <font class="preprocessor">#include <chemistry/molecule/energy.h></font>
00041 <font class="preprocessor">#include <chemistry/qc/basis/basis.h></font>
00042 <font class="preprocessor">#include <chemistry/qc/basis/integral.h></font>
00043
00044 <font class="keyword">namespace </font>sc {
00045
<a name="l00047"></a><a class="code" href="class_sc__Wavefunction.html">00047</a> <font class="keyword">class </font>Wavefunction: <font class="keyword">public</font> MolecularEnergy {
00048 <font class="keyword">public</font>:
00049
<a name="l00051"></a><a class="code" href="class_sc__Wavefunction.html#s3">00051</a> <font class="keyword">enum</font> OrthogMethod { Symmetric=1, Canonical=2, GramSchmidt=3 };
00052
00053 <font class="keyword">private</font>:
00054 RefSCDimension aodim_;
00055 RefSCDimension sodim_;
00056 Ref<SCMatrixKit> basiskit_;
00057
00058 ResultRefSymmSCMatrix overlap_;
00059 ResultRefSymmSCMatrix hcore_;
00060 ResultRefSCMatrix natural_orbitals_;
00061 ResultRefDiagSCMatrix natural_density_;
00062
00063 <font class="keywordtype">double</font> * bs_values;
00064 <font class="keywordtype">double</font> * bsg_values;
00065
00066 Ref<GaussianBasisSet> gbs_;
00067 Ref<Integral> integral_;
00068
00069 <font class="comment">// The tolerance for linearly independent basis functions.</font>
00070 <font class="comment">// The intepretation depends on the orthogonalization method.</font>
00071 <font class="keywordtype">double</font> lindep_tol_;
00072 <font class="comment">// The orthogonalization method</font>
00073 OrthogMethod orthog_method_;
00074 <font class="comment">// The dimension in the orthogonalized SO basis</font>
00075 RefSCDimension osodim_;
00076 <font class="comment">// The orthogonalization matrices</font>
00077 RefSCMatrix orthog_trans_;
00078 RefSCMatrix orthog_trans_inverse_;
00079 <font class="comment">// The maximum and minimum residuals from the orthogonalization</font>
00080 <font class="comment">// procedure. The interpretation depends on the method used.</font>
00081 <font class="comment">// For symmetry and canonical, these are the min and max overlap</font>
00082 <font class="comment">// eigenvalues. These are the residuals for the basis functions</font>
00083 <font class="comment">// that actually end up being used.</font>
00084 <font class="keywordtype">double</font> min_orthog_res_;
00085 <font class="keywordtype">double</font> max_orthog_res_;
00086
00087 <font class="keywordtype">int</font> print_nao_;
00088 <font class="keywordtype">int</font> print_npa_;
00089
00090 <font class="keywordtype">void</font> compute_overlap_eig(RefSCMatrix& overlap_eigvec,
00091 RefDiagSCMatrix& overlap_isqrt_eigval,
00092 RefDiagSCMatrix& overlap_sqrt_eigval);
00093 <font class="keywordtype">void</font> compute_symmetric_orthog();
00094 <font class="keywordtype">void</font> compute_canonical_orthog();
00095 <font class="keywordtype">void</font> compute_gs_orthog();
00096 <font class="keywordtype">void</font> compute_orthog_trans();
00097
00098 <font class="keyword">protected</font>:
00099
00100 <font class="keywordtype">int</font> debug_;
00101
00102 <font class="keywordtype">double</font> min_orthog_res()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> min_orthog_res_; }
00103 <font class="keywordtype">double</font> max_orthog_res()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> max_orthog_res_; }
00104
00105 <font class="keywordtype">void</font> copy_orthog_info(<font class="keyword">const</font> Ref<Wavefunction> &);
00106
00107 <font class="keyword">public</font>:
00108 <a class="code" href="class_sc__Wavefunction.html#a1">Wavefunction</a>(StateIn&);
00141 <a class="code" href="class_sc__Wavefunction.html#a1">Wavefunction</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00142 <font class="keyword">virtual</font> ~Wavefunction();
00143
00144 <font class="keywordtype">void</font> <a class="code" href="class_sc__Wavefunction.html#a3">save_data_state</a>(StateOut&);
00145
00146 <font class="keywordtype">double</font> <a class="code" href="class_sc__Wavefunction.html#a12">density</a>(<font class="keyword">const</font> SCVector3&);
00147 <font class="keywordtype">double</font> density_gradient(<font class="keyword">const</font> SCVector3&,<font class="keywordtype">double</font>*);
00148 <font class="keywordtype">double</font> natural_orbital(<font class="keyword">const</font> SCVector3& r, <font class="keywordtype">int</font> iorb);
00149 <font class="keywordtype">double</font> natural_orbital_density(<font class="keyword">const</font> SCVector3& r,
00150 <font class="keywordtype">int</font> orb, <font class="keywordtype">double</font>* orbval = 0);
00151 <font class="keywordtype">double</font> orbital(<font class="keyword">const</font> SCVector3& r, <font class="keywordtype">int</font> iorb, <font class="keyword">const</font> RefSCMatrix& orbs);
00152
00153 <font class="keywordtype">double</font> orbital_density(<font class="keyword">const</font> SCVector3& r,
00154 <font class="keywordtype">int</font> iorb,
00155 <font class="keyword">const</font> RefSCMatrix& orbs,
00156 <font class="keywordtype">double</font>* orbval = 0);
00157
00159 <font class="keywordtype">double</font> <a class="code" href="class_sc__Wavefunction.html#a10">charge</a>();
00161 <font class="keyword">virtual</font> <font class="keywordtype">int</font> <a class="code" href="class_sc__Wavefunction.html#a11">nelectron</a>() = 0;
00162
00164 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a12">density</a>() = 0;
00166 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a13">ao_density</a>();
00168 <font class="keyword">virtual</font> RefSCMatrix <a class="code" href="class_sc__Wavefunction.html#a14">natural_orbitals</a>();
00170 <font class="keyword">virtual</font> RefDiagSCMatrix <a class="code" href="class_sc__Wavefunction.html#a15">natural_density</a>();
00171
00173 <font class="keyword">virtual</font> <font class="keywordtype">int</font> <a class="code" href="class_sc__Wavefunction.html#a16">spin_polarized</a>() = 0;
00174
00176 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a17">alpha_density</a>();
00178 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a18">beta_density</a>();
00180 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a19">alpha_ao_density</a>();
00182 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a20">beta_ao_density</a>();
00183
00185 <font class="keyword">virtual</font> RefSCMatrix <a class="code" href="class_sc__Wavefunction.html#a21">nao</a>(<font class="keywordtype">double</font> *atom_charges=0);
00186
00188 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a22">overlap</a>();
00190 <font class="keyword">virtual</font> RefSymmSCMatrix <a class="code" href="class_sc__Wavefunction.html#a23">core_hamiltonian</a>();
00191
00193 RefSCDimension <a class="code" href="class_sc__Wavefunction.html#a24">ao_dimension</a>();
00195 RefSCDimension <a class="code" href="class_sc__Wavefunction.html#a25">so_dimension</a>();
00197 RefSCDimension <a class="code" href="class_sc__Wavefunction.html#a26">oso_dimension</a>();
00199 Ref<SCMatrixKit> <a class="code" href="class_sc__Wavefunction.html#a27">basis_matrixkit</a>();
00201 Ref<GaussianBasisSet> <a class="code" href="class_sc__Wavefunction.html#a28">basis</a>() <font class="keyword">const</font>;
00203 Ref<Integral> <a class="code" href="class_sc__Wavefunction.html#a29">integral</a>();
00204
00205 <font class="comment">// override symmetry_changed from MolecularEnergy</font>
00206 <font class="keywordtype">void</font> <a class="code" href="class_sc__Wavefunction.html#a30">symmetry_changed</a>();
00207
00214 RefSCMatrix <a class="code" href="class_sc__Wavefunction.html#a31">so_to_orthog_so</a>();
00215
00218 RefSCMatrix <a class="code" href="class_sc__Wavefunction.html#a32">so_to_orthog_so_inverse</a>();
00219
<a name="l00221"></a><a class="code" href="class_sc__Wavefunction.html#a33">00221</a> OrthogMethod <a class="code" href="class_sc__Wavefunction.html#a33">orthog_method</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> orthog_method_; }
00222
<a name="l00224"></a><a class="code" href="class_sc__Wavefunction.html#a34">00224</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__Wavefunction.html#a34">lindep_tol</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> lindep_tol_; }
00225
00226 <font class="keywordtype">void</font> <a class="code" href="class_sc__Wavefunction.html#a35">obsolete</a>();
00227
00228 <font class="keywordtype">void</font> <a class="code" href="class_sc__Wavefunction.html#a36">print</a>(std::ostream& = ExEnv::out0()) <font class="keyword">const</font>;
00229 };
00230
00231 }
00232
00233 <font class="preprocessor">#endif</font>
00234 <font class="preprocessor"></font>
00235 <font class="comment">// Local Variables:</font>
00236 <font class="comment">// mode: c++</font>
00237 <font class="comment">// c-file-style: "ETS"</font>
00238 <font class="comment">// End:</font>
</div></pre><hr>
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href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
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