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<h1>mbpt.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">// mbpt.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: Ida Nielsen <ibniels@kemi.aau.dk></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_mbpt_mbpt_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbpt_mbpt_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 <util/group/memory.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <util/group/message.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/group/thread.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/qc/basis/obint.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <chemistry/qc/basis/tbint.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/scf/scf.h></span>
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">namespace </span>sc {
<a name="l00043"></a>00043
<a name="l00044"></a>00044 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00045"></a>00045
<a name="l00048"></a><a class="code" href="classsc_1_1MBPT2.html">00048</a> <span class="keyword">class </span><a class="code" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a> {
<a name="l00049"></a>00049 <span class="keyword">protected</span>:
<a name="l00050"></a>00050 <span class="preprocessor">#define ref_to_mp2_acc 100.0</span>
<a name="l00051"></a>00051 <span class="preprocessor"></span>
<a name="l00052"></a>00052 <a class="code" href="classsc_1_1Ref.html">Ref<SCF></a> reference_;
<a name="l00053"></a>00053 <a class="code" href="classsc_1_1Ref.html">Ref<MemoryGrp></a> mem;
<a name="l00054"></a>00054 <span class="keywordtype">int</span> nfzc, nfzv;
<a name="l00055"></a>00055 <span class="keywordtype">size_t</span> mem_alloc;
<a name="l00056"></a>00056
<a name="l00057"></a>00057 <span class="keywordtype">double</span> cphf_epsilon_;
<a name="l00058"></a>00058 <span class="keywordtype">int</span> eliminate_in_gmat_;
<a name="l00059"></a>00059 <span class="keyword">const</span> <span class="keywordtype">double</span> *intbuf_;
<a name="l00060"></a>00060 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyInt></a> tbint_;
<a name="l00061"></a>00061 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyInt></a> *tbints_;
<a name="l00062"></a>00062 <a class="code" href="classsc_1_1Ref.html">Ref<TwoBodyDerivInt></a> *tbintder_;
<a name="l00063"></a>00063 <span class="keywordtype">int</span> nbasis;
<a name="l00064"></a>00064 <span class="keywordtype">int</span> noso;
<a name="l00065"></a>00065 <a class="code" href="classsc_1_1Ref.html">Ref<MessageGrp></a> msg_;
<a name="l00066"></a>00066 <span class="keywordtype">int</span> nvir, nocc, nsocc;
<a name="l00067"></a>00067
<a name="l00068"></a>00068 <a class="code" href="classsc_1_1Ref.html">Ref<ThreadGrp></a> thr_;
<a name="l00069"></a>00069
<a name="l00070"></a>00070 <span class="comment">// use a dynamic load balance algorithm if possible if true</span>
<a name="l00071"></a>00071 <span class="comment">// (will not work if messagegrp not thread safe and</span>
<a name="l00072"></a>00072 <span class="comment">// memorygrp needs catchup to work)</span>
<a name="l00073"></a>00073 <span class="keywordtype">int</span> dynamic_;
<a name="l00074"></a>00074
<a name="l00075"></a>00075 <span class="comment">// control how frequently progress is printed</span>
<a name="l00076"></a>00076 <span class="keywordtype">double</span> print_percent_;
<a name="l00077"></a>00077
<a name="l00078"></a>00078 <span class="comment">// The maximum number of orbitals in a pass.</span>
<a name="l00079"></a>00079 <span class="keywordtype">int</span> max_norb_;
<a name="l00080"></a>00080
<a name="l00081"></a>00081 <span class="comment">// the irreps of the orbitals and the offset within the irrep</span>
<a name="l00082"></a>00082 <span class="keywordtype">int</span> *symorb_irrep_;
<a name="l00083"></a>00083 <span class="keywordtype">int</span> *symorb_num_;
<a name="l00084"></a>00084
<a name="l00085"></a>00085 <span class="keywordtype">char</span> *method_;
<a name="l00086"></a>00086 <span class="keywordtype">char</span> *algorithm_;
<a name="l00087"></a>00087 <span class="comment">// if do_d1_ is true, D1(MP2) will be computed even if the gradient is not</span>
<a name="l00088"></a>00088 <span class="keywordtype">int</span> do_d1_;
<a name="l00089"></a>00089 <span class="comment">// if do_d2_ is true, D2(MP1) will be computed </span>
<a name="l00090"></a>00090 <span class="keywordtype">int</span> do_d2_;
<a name="l00091"></a>00091
<a name="l00092"></a>00092 <span class="keywordtype">int</span> nfuncmax;
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="keywordtype">double</span> hf_energy_;
<a name="l00095"></a>00095 <a class="code" href="classsc_1_1RefSCVector.html" title="The RefSCVector class is a smart pointer to an SCVector specialization.">RefSCVector</a> hf_gradient_;
<a name="l00096"></a>00096
<a name="l00097"></a>00097 <span class="keywordtype">double</span> restart_ecorr_;
<a name="l00098"></a>00098 <span class="keywordtype">int</span> restart_orbital_v1_;
<a name="l00099"></a>00099 <span class="keywordtype">int</span> restart_orbital_memgrp_;
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <span class="keyword">protected</span>:
<a name="l00102"></a>00102 <span class="keywordtype">void</span> init_variables();
<a name="l00103"></a>00103
<a name="l00104"></a>00104 <span class="comment">// implement the Compute::compute() function</span>
<a name="l00105"></a>00105 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2.html#82901a7a04f106506ea52c1efa90b9a2" title="Recompute at least the results that have compute true and are not already computed...">compute</a>();
<a name="l00106"></a>00106
<a name="l00107"></a>00107 <span class="comment">// Fill in the eigenvectors and eigenvalues (Guest & Saunders general</span>
<a name="l00108"></a>00108 <span class="comment">// form is used for the Fock matrix in the open shell case).</span>
<a name="l00109"></a>00109 <span class="keywordtype">void</span> eigen(<a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> &vals, <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a> &vecs,
<a name="l00110"></a>00110 <a class="code" href="classsc_1_1RefDiagSCMatrix.html" title="The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.">RefDiagSCMatrix</a> &occs);
<a name="l00111"></a>00111
<a name="l00112"></a>00112 <span class="comment">// calculate the opt2 energy using algorithm v1</span>
<a name="l00113"></a>00113 <span class="keywordtype">void</span> compute_hsos_v1();
<a name="l00114"></a>00114
<a name="l00115"></a>00115 <span class="comment">// calculate the opt2 energy using algorithm v2</span>
<a name="l00116"></a>00116 distsize_t compute_v2_memory(<span class="keywordtype">int</span> ni,
<a name="l00117"></a>00117 <span class="keywordtype">int</span> nfuncmax, <span class="keywordtype">int</span> nbfme, <span class="keywordtype">int</span> nshell,
<a name="l00118"></a>00118 <span class="keywordtype">int</span> ndocc, <span class="keywordtype">int</span> nsocc, <span class="keywordtype">int</span> nvir, <span class="keywordtype">int</span> nproc);
<a name="l00119"></a>00119 <span class="keywordtype">void</span> compute_hsos_v2();
<a name="l00120"></a>00120
<a name="l00121"></a>00121 <span class="comment">// calculate the opt2 energy using the load balanced version of v2</span>
<a name="l00122"></a>00122 <span class="keywordtype">void</span> compute_hsos_v2_lb();
<a name="l00123"></a>00123
<a name="l00124"></a>00124 <span class="comment">// calculate the closed shell mp2 energy and gradient</span>
<a name="l00125"></a>00125 <span class="keywordtype">int</span> compute_cs_batchsize(<span class="keywordtype">size_t</span> mem_static, <span class="keywordtype">int</span> nocc_act);
<a name="l00126"></a>00126 <span class="comment">// distsize_t is used to allow memory requirements to be</span>
<a name="l00127"></a>00127 <span class="comment">// estimated by starting the calculation on a single processor</span>
<a name="l00128"></a>00128 distsize_t compute_cs_dynamic_memory(<span class="keywordtype">int</span> ni, <span class="keywordtype">int</span> nocc_act);
<a name="l00129"></a>00129 <span class="keywordtype">int</span> make_cs_gmat(<a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a>& Gmat, <span class="keywordtype">double</span> *DPmat);
<a name="l00130"></a>00130 <span class="keywordtype">int</span> make_cs_gmat_new(<a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a>& Gmat, <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>& DPmat);
<a name="l00131"></a>00131 <span class="keywordtype">void</span> form_max_dens(<span class="keywordtype">double</span> *DPmat, <span class="keywordtype">signed</span> <span class="keywordtype">char</span> *maxp);
<a name="l00132"></a>00132 <span class="keywordtype">int</span> init_cs_gmat();
<a name="l00133"></a>00133 <span class="keywordtype">void</span> done_cs_gmat();
<a name="l00134"></a>00134 <span class="keywordtype">int</span> make_g_d_nor(<a class="code" href="classsc_1_1RefSymmSCMatrix.html" title="The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization...">RefSymmSCMatrix</a>& Gmat,
<a name="l00135"></a>00135 <span class="keywordtype">double</span> *DPmat, <span class="keyword">const</span> <span class="keywordtype">double</span> *mgdbuff);
<a name="l00136"></a>00136 <span class="keywordtype">void</span> cs_cphf(<span class="keywordtype">double</span> **scf_vector,
<a name="l00137"></a>00137 <span class="keywordtype">double</span> *Laj, <span class="keywordtype">double</span> *eigval, <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& P2aj);
<a name="l00138"></a>00138 <span class="keywordtype">void</span> s2pdm_contrib(<span class="keyword">const</span> <span class="keywordtype">double</span> *intderbuf, <span class="keywordtype">double</span> *PHF,
<a name="l00139"></a>00139 <span class="keywordtype">double</span> *P2AO, <span class="keywordtype">double</span> **hf_ginter, <span class="keywordtype">double</span> **ginter);
<a name="l00140"></a>00140 <span class="keywordtype">void</span> hcore_cs_grad(<span class="keywordtype">double</span> *PHF, <span class="keywordtype">double</span> *PMP2,
<a name="l00141"></a>00141 <span class="keywordtype">double</span> **hf_ginter, <span class="keywordtype">double</span> **ginter);
<a name="l00142"></a>00142 <span class="keywordtype">void</span> overlap_cs_grad(<span class="keywordtype">double</span> *WHF, <span class="keywordtype">double</span> *WMP2,
<a name="l00143"></a>00143 <span class="keywordtype">double</span> **hf_ginter, <span class="keywordtype">double</span> **ginter);
<a name="l00144"></a>00144 <span class="keywordtype">void</span> compute_cs_grad();
<a name="l00145"></a>00145 <span class="keyword">public</span>:
<a name="l00146"></a>00146 <a class="code" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00230"></a>00230 <a class="code" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<KeyVal></a>&);
<a name="l00231"></a>00231 ~<a class="code" href="classsc_1_1MBPT2.html" title="The MBPT2 class implements several second-order perturbation theory methods.">MBPT2</a>();
<a name="l00232"></a>00232
<a name="l00233"></a>00233 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2.html#a90c796fcab0f817548d7ac9dbed5433" 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="l00234"></a>00234
<a name="l00235"></a>00235 <a class="code" href="classsc_1_1Ref.html">Ref<SCF></a> ref() { <span class="keywordflow">return</span> reference_; }
<a name="l00236"></a>00236 <span class="keywordtype">double</span> ref_energy();
<a name="l00237"></a>00237 <span class="keywordtype">double</span> corr_energy();
<a name="l00238"></a>00238 <a class="code" href="classsc_1_1RefSCVector.html" title="The RefSCVector class is a smart pointer to an SCVector specialization.">RefSCVector</a> ref_energy_gradient();
<a name="l00239"></a>00239 <a class="code" href="classsc_1_1RefSCVector.html" title="The RefSCVector class is a smart pointer to an SCVector specialization.">RefSCVector</a> corr_energy_gradient();
<a name="l00240"></a>00240
<a name="l00241"></a>00241 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MBPT2.html#7ca41f9f86be140f9e54416005402fa2" title="Returns the number of electrons.">nelectron</a>();
<a name="l00242"></a>00242
<a name="l00243"></a>00243 <span class="keywordtype">int</span> nfzcore()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nfzc; };
<a name="l00244"></a>00244 <span class="keywordtype">int</span> nfzvirt()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nfzv; };
<a name="l00245"></a>00245
<a name="l00246"></a>00246 <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.html#90151b6dacc43ba4f3cc04ad2e806f9d" title="Returns the SO density.">density</a>();
<a name="l00247"></a>00247 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MBPT2.html#b21c18aecbd68236fa08e3bc684f5ae5" title="Return 1 if the alpha density is not equal to the beta density.">spin_polarized</a>();
<a name="l00248"></a>00248
<a name="l00249"></a>00249 <span class="keywordtype">int</span> gradient_implemented() <span class="keyword">const</span>;
<a name="l00250"></a>00250 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1MBPT2.html#bf4e44303ba0d135159ce7c418ebe70f" title="Information about the availability of values, gradients, and hessians.">value_implemented</a>() <span class="keyword">const</span>;
<a name="l00251"></a>00251
<a name="l00252"></a>00252 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2.html#b302fc5baea760ec78006d5e6d32e737" title="Call this if you have changed the molecular symmetry of the molecule contained by...">symmetry_changed</a>();
<a name="l00253"></a>00253
<a name="l00254"></a>00254 <span class="comment">// override compute's obsolete so we can call the reference's obsolete</span>
<a name="l00255"></a>00255 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2.html#575eabc3d87cb0561db0ab0c9f232d20" title="Marks all results as being out of date.">obsolete</a>();
<a name="l00256"></a>00256
<a name="l00257"></a>00257 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MBPT2.html#ab3838a70c0ff956cc324e254d42d8bf" 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="l00258"></a>00258 };
<a name="l00259"></a>00259
<a name="l00260"></a>00260 }
<a name="l00261"></a>00261
<a name="l00262"></a>00262 <span class="preprocessor">#endif</span>
<a name="l00263"></a>00263 <span class="preprocessor"></span>
<a name="l00264"></a>00264 <span class="comment">// Local Variables:</span>
<a name="l00265"></a>00265 <span class="comment">// mode: c++</span>
<a name="l00266"></a>00266 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00267"></a>00267 <span class="comment">// End:</span>
</pre></div></div>
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