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<hr><h1>mbpt.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// mbpt.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: Ida Nielsen <ibniels@kemi.aau.dk></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_mbpt_mbpt_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_mbpt_mbpt_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 <util/group/memory.h></font>
00036 <font class="preprocessor">#include <util/group/message.h></font>
00037 <font class="preprocessor">#include <util/group/thread.h></font>
00038 <font class="preprocessor">#include <chemistry/qc/basis/obint.h></font>
00039 <font class="preprocessor">#include <chemistry/qc/basis/tbint.h></font>
00040 <font class="preprocessor">#include <chemistry/qc/scf/scf.h></font>
00041
00042 <font class="keyword">namespace </font>sc {
00043
00044 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00045
<a name="l00048"></a><a class="code" href="class_sc__MBPT2.html">00048</a> <font class="keyword">class </font>MBPT2: <font class="keyword">public</font> Wavefunction {
00049 <font class="keyword">protected</font>:
00050 <font class="preprocessor">#define ref_to_mp2_acc 100.0</font>
00051 <font class="preprocessor"></font>
00052 Ref<SCF> reference_;
00053 Ref<MemoryGrp> mem;
00054 <font class="keywordtype">int</font> nfzc, nfzv;
00055 size_t mem_alloc;
00056
00057 <font class="keywordtype">double</font> cphf_epsilon_;
00058 <font class="keywordtype">int</font> eliminate_in_gmat_;
00059 <font class="keyword">const</font> <font class="keywordtype">double</font> *intbuf_;
00060 Ref<TwoBodyInt> tbint_;
00061 Ref<TwoBodyInt> *tbints_;
00062 Ref<TwoBodyDerivInt> *tbintder_;
00063 <font class="keywordtype">int</font> nbasis;
00064 <font class="keywordtype">int</font> noso;
00065 Ref<MessageGrp> msg_;
00066 <font class="keywordtype">int</font> nvir, nocc, nsocc;
00067
00068 Ref<ThreadGrp> thr_;
00069
00070 <font class="comment">// use a dynamic load balance algorithm if possible if true</font>
00071 <font class="comment">// (will not work if messagegrp not thread safe and</font>
00072 <font class="comment">// memorygrp needs catchup to work)</font>
00073 <font class="keywordtype">int</font> dynamic_;
00074
00075 <font class="comment">// The maximum number of orbitals in a pass.</font>
00076 <font class="keywordtype">int</font> max_norb_;
00077
00078 <font class="comment">// the irreps of the orbitals and the offset within the irrep</font>
00079 <font class="keywordtype">int</font> *symorb_irrep_;
00080 <font class="keywordtype">int</font> *symorb_num_;
00081
00082 <font class="keywordtype">char</font> *method_;
00083 <font class="keywordtype">char</font> *algorithm_;
00084 <font class="comment">// if do_d1_ is true, D1(MP2) will be computed even if the gradient is not</font>
00085 <font class="keywordtype">int</font> do_d1_;
00086 <font class="comment">// if do_d2_ is true, D2(MP1) will be computed </font>
00087 <font class="keywordtype">int</font> do_d2_;
00088
00089 <font class="keywordtype">int</font> nfuncmax;
00090
00091 <font class="keywordtype">double</font> hf_energy_;
00092 RefSCVector hf_gradient_;
00093
00094 <font class="keywordtype">double</font> restart_ecorr_;
00095 <font class="keywordtype">int</font> restart_orbital_v1_;
00096 <font class="keywordtype">int</font> restart_orbital_memgrp_;
00097
00098 <font class="keyword">protected</font>:
00099 <font class="keywordtype">void</font> init_variables();
00100
00101 <font class="comment">// implement the Compute::compute() function</font>
00102 <font class="keywordtype">void</font> <a class="code" href="class_sc__MBPT2.html#b1">compute</a>();
00103
00104 <font class="comment">// Fill in the eigenvectors and eigenvalues (Guest & Saunders general</font>
00105 <font class="comment">// form is used for the Fock matrix in the open shell case).</font>
00106 <font class="keywordtype">void</font> eigen(RefDiagSCMatrix &vals, RefSCMatrix &vecs,
00107 RefDiagSCMatrix &occs);
00108
00109 <font class="comment">// calculate the opt2 energy using algorithm v1</font>
00110 <font class="keywordtype">void</font> compute_hsos_v1();
00111
00112 <font class="comment">// calculate the opt2 energy using algorithm v2</font>
00113 distsize_t compute_v2_memory(<font class="keywordtype">int</font> ni,
00114 <font class="keywordtype">int</font> nfuncmax, <font class="keywordtype">int</font> nbfme, <font class="keywordtype">int</font> nshell,
00115 <font class="keywordtype">int</font> ndocc, <font class="keywordtype">int</font> nsocc, <font class="keywordtype">int</font> nvir, <font class="keywordtype">int</font> nproc);
00116 <font class="keywordtype">void</font> compute_hsos_v2();
00117
00118 <font class="comment">// calculate the opt2 energy using the load balanced version of v2</font>
00119 <font class="keywordtype">void</font> compute_hsos_v2_lb();
00120
00121 <font class="comment">// calculate the closed shell mp2 energy and gradient</font>
00122 <font class="keywordtype">int</font> compute_cs_batchsize(size_t mem_static, <font class="keywordtype">int</font> nocc_act);
00123 <font class="comment">// distsize_t is used to allow memory requirements to be</font>
00124 <font class="comment">// estimated by starting the calculation on a single processor</font>
00125 distsize_t compute_cs_dynamic_memory(<font class="keywordtype">int</font> ni, <font class="keywordtype">int</font> nocc_act);
00126 <font class="keywordtype">int</font> make_cs_gmat(RefSymmSCMatrix& Gmat, <font class="keywordtype">double</font> *DPmat);
00127 <font class="keywordtype">int</font> make_cs_gmat_new(RefSymmSCMatrix& Gmat, <font class="keyword">const</font> RefSymmSCMatrix& DPmat);
00128 <font class="keywordtype">void</font> form_max_dens(<font class="keywordtype">double</font> *DPmat, <font class="keywordtype">signed</font> <font class="keywordtype">char</font> *maxp);
00129 <font class="keywordtype">int</font> init_cs_gmat();
00130 <font class="keywordtype">void</font> done_cs_gmat();
00131 <font class="keywordtype">int</font> make_g_d_nor(RefSymmSCMatrix& Gmat,
00132 <font class="keywordtype">double</font> *DPmat, <font class="keyword">const</font> <font class="keywordtype">double</font> *mgdbuff);
00133 <font class="keywordtype">void</font> cs_cphf(<font class="keywordtype">double</font> **scf_vector,
00134 <font class="keywordtype">double</font> *Laj, <font class="keywordtype">double</font> *eigval, RefSCMatrix& P2aj);
00135 <font class="keywordtype">void</font> s2pdm_contrib(<font class="keyword">const</font> <font class="keywordtype">double</font> *intderbuf, <font class="keywordtype">double</font> *PHF,
00136 <font class="keywordtype">double</font> *P2AO, <font class="keywordtype">double</font> **hf_ginter, <font class="keywordtype">double</font> **ginter);
00137 <font class="keywordtype">void</font> hcore_cs_grad(<font class="keywordtype">double</font> *PHF, <font class="keywordtype">double</font> *PMP2,
00138 <font class="keywordtype">double</font> **hf_ginter, <font class="keywordtype">double</font> **ginter);
00139 <font class="keywordtype">void</font> overlap_cs_grad(<font class="keywordtype">double</font> *WHF, <font class="keywordtype">double</font> *WMP2,
00140 <font class="keywordtype">double</font> **hf_ginter, <font class="keywordtype">double</font> **ginter);
00141 <font class="keywordtype">void</font> compute_cs_grad();
00142 <font class="keyword">public</font>:
00143 <a class="code" href="class_sc__MBPT2.html#a1">MBPT2</a>(StateIn&);
00227 <a class="code" href="class_sc__MBPT2.html#a1">MBPT2</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00228 ~MBPT2();
00229
00230 <font class="keywordtype">void</font> <a class="code" href="class_sc__MBPT2.html#a3">save_data_state</a>(StateOut&);
00231
00232 Ref<SCF> ref()<font class="keyword"> </font>{ <font class="keywordflow">return</font> reference_; }
00233 <font class="keywordtype">double</font> ref_energy();
00234 <font class="keywordtype">double</font> corr_energy();
00235 RefSCVector ref_energy_gradient();
00236 RefSCVector corr_energy_gradient();
00237
00238 <font class="keywordtype">int</font> <a class="code" href="class_sc__MBPT2.html#a9">nelectron</a>();
00239
00240 RefSymmSCMatrix <a class="code" href="class_sc__MBPT2.html#a10">density</a>();
00241 <font class="keywordtype">int</font> <a class="code" href="class_sc__MBPT2.html#a11">spin_polarized</a>();
00242
00243 <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00244 <font class="keywordtype">int</font> <a class="code" href="class_sc__MBPT2.html#a13">value_implemented</a>() <font class="keyword">const</font>;
00245
00246 <font class="keywordtype">void</font> <a class="code" href="class_sc__MBPT2.html#a14">symmetry_changed</a>();
00247
00248 <font class="comment">// override compute's obsolete so we can call the reference's obsolete</font>
00249 <font class="keywordtype">void</font> <a class="code" href="class_sc__MBPT2.html#a15">obsolete</a>();
00250
00251 <font class="keywordtype">void</font> <a class="code" href="class_sc__MBPT2.html#a16">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00252 };
00253
00254 }
00255
00256 <font class="preprocessor">#endif</font>
00257 <font class="preprocessor"></font>
00258 <font class="comment">// Local Variables:</font>
00259 <font class="comment">// mode: c++</font>
00260 <font class="comment">// c-file-style: "CLJ"</font>
00261 <font class="comment">// End:</font>
</div></pre><hr>
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