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<h1>mbptr12.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">// mbptr12.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2001 Edward Valeev</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: EV</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_mbptr12_mbptr12_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_mbptr12_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 <string></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <util/misc/compute.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/group/memory.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <util/group/message.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <util/group/thread.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/basis/obint.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/basis/tbint.h></span>
<a name="l00042"></a>00042 <span class="preprocessor">#include <chemistry/qc/scf/scf.h></span>
<a name="l00043"></a>00043 <span class="preprocessor">#include <chemistry/qc/mbpt/mbpt.h></span>
<a name="l00044"></a>00044 <span class="preprocessor">#include <chemistry/qc/mbptr12/linearr12.h></span>
<a name="l00045"></a>00045 <span class="comment">//#include <chemistry/qc/mbptr12/vxb_eval.h></span>
<a name="l00046"></a>00046 <span class="preprocessor">#include <chemistry/qc/mbptr12/r12int_eval.h></span>
<a name="l00047"></a>00047 <span class="preprocessor">#include <chemistry/qc/mbptr12/vxb_eval_info.h></span>
<a name="l00048"></a>00048 <span class="preprocessor">#include <chemistry/qc/mbptr12/mp2r12_energy.h></span>
<a name="l00049"></a>00049 <span class="preprocessor">#include <chemistry/qc/mbptr12/twobodygrid.h></span>
<a name="l00050"></a>00050
<a name="l00051"></a>00051 <span class="keyword">namespace </span>sc {
<a name="l00052"></a>00052
<a name="l00053"></a>00053 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00054"></a>00054
<a name="l00055"></a>00055 <span class="keyword">class </span>R12IntEval;
<a name="l00056"></a>00056 <span class="keyword">class </span>R12IntEvalInfo;
<a name="l00057"></a>00057 <span class="keyword">class </span>MP2R12Energy;
<a name="l00058"></a>00058
<a name="l00061"></a><a class="code" href="classsc_1_1MBPT2__R12.html">00061</a> <span class="keyword">class </span><a class="code" href="classsc_1_1MBPT2__R12.html" title="The MBPT2_R12 class implements several linear R12 second-order perturbation theory...">MBPT2_R12</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a> {
<a name="l00062"></a>00062
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1Ref.html">Ref<R12IntEval></a> r12eval_; <span class="comment">// the R12 intermediates evaluator</span>
<a name="l00064"></a>00064
<a name="l00067"></a>00067 <a class="code" href="classsc_1_1Ref.html">Ref<MP2R12Energy></a> r12a_energy_;
<a name="l00068"></a>00068 <a class="code" href="classsc_1_1Ref.html">Ref<MP2R12Energy></a> r12ap_energy_;
<a name="l00069"></a>00069 <a class="code" href="classsc_1_1Ref.html">Ref<MP2R12Energy></a> r12b_energy_;
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> aux_basis_; <span class="comment">// This is the auxiliary basis set (ABS)</span>
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> vir_basis_; <span class="comment">// This is the virtuals basis set (VBS)</span>
<a name="l00073"></a>00073 <a class="code" href="classsc_1_1Ref.html">Ref<SCVector></a> epair_0_, epair_1_; <span class="comment">// Singlet/triplet pair energies if spin-adapted</span>
<a name="l00074"></a>00074 <span class="comment">// Alpha-beta/alpha-alpha pair energies if spin-orbital</span>
<a name="l00075"></a>00075
<a name="l00076"></a>00076 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyGrid></a> twopdm_grid_aa_; <span class="comment">// The set of 2 particle positions on which to compute values of alpha-alpha 2-PDM</span>
<a name="l00077"></a>00077 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyGrid></a> twopdm_grid_ab_; <span class="comment">// The set of 2 particle positions on which to compute values of alpha-beta 2-PDM</span>
<a name="l00078"></a>00078
<a name="l00079"></a>00079 <span class="preprocessor">#define ref_to_mp2r12_acc_ 100.0</span>
<a name="l00080"></a>00080 <span class="preprocessor"></span>
<a name="l00081"></a>00081 <span class="keywordtype">double</span> mp2_corr_energy_;
<a name="l00082"></a>00082 <span class="keywordtype">double</span> r12_corr_energy_;
<a name="l00083"></a>00083 LinearR12::StandardApproximation stdapprox_;
<a name="l00084"></a>00084 LinearR12::ABSMethod abs_method_;
<a name="l00085"></a>00085 <a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b" title="Describes the method of storing transformed MO integrals. See MBPT2_R12.">R12IntEvalInfo::StoreMethod</a> r12ints_method_;
<a name="l00086"></a>00086 std::string r12ints_file_;
<a name="l00087"></a>00087 <span class="keywordtype">bool</span> gbc_;
<a name="l00088"></a>00088 <span class="keywordtype">bool</span> ebc_;
<a name="l00089"></a>00089 <span class="keywordtype">bool</span> spinadapted_;
<a name="l00090"></a>00090 <span class="keywordtype">bool</span> include_mp1_;
<a name="l00091"></a>00091
<a name="l00092"></a>00092 <span class="keywordtype">void</span> init_variables_();
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="comment">// This checks if the integral factory is suitable for R12 calculations</span>
<a name="l00095"></a>00095 <span class="keywordtype">void</span> check_integral_factory_();
<a name="l00096"></a>00096
<a name="l00097"></a>00097 <span class="comment">// calculate the MP2-R12 energy in std approximations A and A'</span>
<a name="l00098"></a>00098 <span class="keywordtype">void</span> compute_energy_a_();
<a name="l00099"></a>00099
<a name="l00100"></a>00100 <span class="keyword">protected</span>:
<a name="l00101"></a>00101 <span class="comment">// implement the Compute::compute() function,</span>
<a name="l00102"></a>00102 <span class="comment">// overrides MBPT2::compute()</span>
<a name="l00103"></a>00103 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2__R12.html#2c4b52bf94aea400495783e94bc672ab" title="Recompute at least the results that have compute true and are not already computed...">compute</a>();
<a name="l00104"></a>00104
<a name="l00105"></a>00105 <span class="keyword">public</span>:
<a name="l00106"></a>00106 <a class="code" href="classsc_1_1MBPT2__R12.html" title="The MBPT2_R12 class implements several linear R12 second-order perturbation theory...">MBPT2_R12</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00219"></a>00219 <a class="code" href="classsc_1_1MBPT2__R12.html" title="The MBPT2_R12 class implements several linear R12 second-order perturbation theory...">MBPT2_R12</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00220"></a>00220 ~<a class="code" href="classsc_1_1MBPT2__R12.html" title="The MBPT2_R12 class implements several linear R12 second-order perturbation theory...">MBPT2_R12</a>();
<a name="l00221"></a>00221
<a name="l00222"></a>00222 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2__R12.html#b350b5b7de7d76a366e6e67f02700786" 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="l00223"></a>00223
<a name="l00224"></a>00224 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> aux_basis() <span class="keyword">const</span>;
<a name="l00225"></a>00225 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> vir_basis() <span class="keyword">const</span>;
<a name="l00226"></a>00226 <span class="keywordtype">bool</span> gbc() <span class="keyword">const</span>;
<a name="l00227"></a>00227 <span class="keywordtype">bool</span> ebc() <span class="keyword">const</span>;
<a name="l00228"></a>00228 LinearR12::ABSMethod abs_method() <span class="keyword">const</span>;
<a name="l00229"></a>00229 LinearR12::StandardApproximation stdapprox() <span class="keyword">const</span>;
<a name="l00230"></a>00230 <span class="keywordtype">bool</span> spinadapted() <span class="keyword">const</span>;
<a name="l00231"></a>00231 <a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b" title="Describes the method of storing transformed MO integrals. See MBPT2_R12.">R12IntEvalInfo::StoreMethod</a> r12ints_method() <span class="keyword">const</span>;
<a name="l00232"></a>00232 <span class="keyword">const</span> std::string& r12ints_file() <span class="keyword">const</span>;
<a name="l00233"></a>00233
<a name="l00234"></a>00234 <span class="keywordtype">double</span> corr_energy();
<a name="l00235"></a>00235 <span class="keywordtype">double</span> r12_corr_energy();
<a name="l00236"></a>00236
<a name="l00237"></a>00237 <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_1MBPT2__R12.html#57180d12b9b5302c91fc29c947c8e319" title="Returns the SO density.">density</a>();
<a name="l00238"></a>00238
<a name="l00239"></a>00239 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2__R12.html#57ae00cc2faf12bb911799ace42adea3" title="Marks all results as being out of date.">obsolete</a>();
<a name="l00240"></a>00240 <span class="keywordtype">int</span> gradient_implemented() <span class="keyword">const</span>;
<a name="l00241"></a>00241 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MBPT2__R12.html#b303841e3468eb10fa875494173e6908" title="Information about the availability of values, gradients, and hessians.">value_implemented</a>() <span class="keyword">const</span>;
<a name="l00242"></a>00242
<a name="l00243"></a>00243 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2__R12.html#a77306da3f847bef736f7191eb3e948f" title="Print information about the object.">print</a>(std::ostream&o=<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="l00244"></a>00244 };
<a name="l00245"></a>00245
<a name="l00246"></a>00246 }
<a name="l00247"></a>00247
<a name="l00248"></a>00248 <span class="preprocessor">#endif</span>
<a name="l00249"></a>00249 <span class="preprocessor"></span>
<a name="l00250"></a>00250 <span class="comment">// Local Variables:</span>
<a name="l00251"></a>00251 <span class="comment">// mode: c++</span>
<a name="l00252"></a>00252 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00253"></a>00253 <span class="comment">// End:</span>
</pre></div></div>
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