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<h1>vxb_eval_info.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">// vxb_eval_info.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2003 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">#ifdef __GNUG__</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span>
<a name="l00032"></a>00032 <span class="preprocessor">#ifndef _chemistry_qc_mbptr12_vxbevalinfo_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_vxbevalinfo_h</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/string.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <math/scmat/abstract.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <util/group/memory.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/scf/scf.h></span>
<a name="l00042"></a>00042 <span class="preprocessor">#include <chemistry/qc/mbptr12/linearr12.h></span>
<a name="l00043"></a>00043 <span class="preprocessor">#include <chemistry/qc/mbptr12/moindexspace.h></span>
<a name="l00044"></a>00044 <span class="preprocessor">#include <chemistry/qc/mbptr12/transform_factory.h></span>
<a name="l00045"></a>00045
<a name="l00046"></a>00046 <span class="keyword">namespace </span>sc {
<a name="l00047"></a>00047
<a name="l00048"></a>00048 <span class="keyword">class </span>MBPT2_R12;
<a name="l00049"></a>00049
<a name="l00053"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html">00053</a> <span class="keyword">class </span><a class="code" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a> : <span class="keyword">virtual</span> <span class="keyword">public</span> <a class="code" href="classsc_1_1SavableState.html" title="Base class for objects that can save/restore state.">SavableState</a> {
<a name="l00054"></a>00054
<a name="l00055"></a>00055 <span class="keyword">public</span>:
<a name="l00056"></a>00056
<a name="l00058"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b">00058</a> <span class="keyword">enum</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b" title="Describes the method of storing transformed MO integrals. See MBPT2_R12.">StoreMethod</a> { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
<a name="l00059"></a>00059
<a name="l00060"></a>00060 <span class="keyword">private</span>:
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a>* wfn_; <span class="comment">// Wavefunction that owns this</span>
<a name="l00063"></a>00063 <a class="code" href="classsc_1_1Ref.html">Ref<SCF></a> ref_;
<a name="l00064"></a>00064 <a class="code" href="classsc_1_1Ref.html">Ref<Integral></a> integral_;
<a name="l00065"></a>00065 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs_;
<a name="l00066"></a>00066 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs_aux_;
<a name="l00067"></a>00067 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs_vir_;
<a name="l00068"></a>00068 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs_ri_;
<a name="l00069"></a>00069 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> matrixkit_;
<a name="l00070"></a>00070 <a class="code" href="classsc_1_1Ref.html">Ref<MessageGrp></a> msg_;
<a name="l00071"></a>00071 <a class="code" href="classsc_1_1Ref.html">Ref<MemoryGrp></a> mem_;
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1Ref.html">Ref<ThreadGrp></a> thr_;
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <span class="keywordtype">int</span> nocc_;
<a name="l00075"></a>00075 <span class="keywordtype">int</span> nfzc_;
<a name="l00076"></a>00076 <span class="keywordtype">int</span> nfzv_;
<a name="l00077"></a>00077
<a name="l00078"></a>00078 <span class="keywordtype">size_t</span> memory_;
<a name="l00079"></a>00079 <span class="keywordtype">bool</span> dynamic_;
<a name="l00080"></a>00080 <span class="keywordtype">double</span> print_percent_;
<a name="l00081"></a>00081 <span class="keywordtype">int</span> debug_;
<a name="l00082"></a>00082 <a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b" title="Describes the method of storing transformed MO integrals. See MBPT2_R12.">StoreMethod</a> ints_method_;
<a name="l00083"></a>00083 std::string ints_file_;
<a name="l00084"></a>00084 LinearR12::ABSMethod abs_method_;
<a name="l00085"></a>00085
<a name="l00086"></a>00086 <span class="keywordtype">int</span> nlindep_aux_;
<a name="l00087"></a>00087 <span class="keywordtype">int</span> nlindep_vir_;
<a name="l00088"></a>00088 <span class="keywordtype">int</span> nlindep_ri_;
<a name="l00089"></a>00089
<a name="l00090"></a>00090 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> mo_space_; <span class="comment">// symblocked MO space</span>
<a name="l00091"></a>00091 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> obs_space_; <span class="comment">// energy-sorted MO space</span>
<a name="l00092"></a>00092 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> abs_space_;
<a name="l00093"></a>00093 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> ribs_space_;
<a name="l00094"></a>00094 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> act_occ_space_;
<a name="l00095"></a>00095 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> occ_space_;
<a name="l00096"></a>00096 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> occ_space_symblk_;
<a name="l00097"></a>00097 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> act_vir_space_;
<a name="l00098"></a>00098 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> vir_space_;
<a name="l00099"></a>00099 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> vir_space_symblk_;
<a name="l00100"></a>00100 <a class="code" href="classsc_1_1Ref.html">Ref<MOIntsTransformFactory></a> tfactory_;
<a name="l00101"></a>00101
<a name="l00102"></a>00102 <span class="comment">// construct the RI basis based on abs_method</span>
<a name="l00103"></a>00103 <span class="keywordtype">void</span> construct_ri_basis_(<span class="keywordtype">bool</span> safe);
<a name="l00104"></a>00104 <span class="keywordtype">void</span> construct_ri_basis_ks_(<span class="keywordtype">bool</span> safe);
<a name="l00105"></a>00105 <span class="keywordtype">void</span> construct_ri_basis_ksplus_(<span class="keywordtype">bool</span> safe);
<a name="l00106"></a>00106 <span class="keywordtype">void</span> construct_ri_basis_ev_(<span class="keywordtype">bool</span> safe);
<a name="l00107"></a>00107 <span class="keywordtype">void</span> construct_ri_basis_evplus_(<span class="keywordtype">bool</span> safe);
<a name="l00108"></a>00108 <span class="comment">// Uses ri_basis to construct a basis that spans the orthogonal complement to the OBS</span>
<a name="l00109"></a>00109 <span class="keywordtype">void</span> construct_ortho_comp_svd_();
<a name="l00110"></a>00110 <span class="comment">// Returns true if ABS spans OBS</span>
<a name="l00111"></a>00111 <span class="keywordtype">bool</span> abs_spans_obs_();
<a name="l00112"></a>00112 <span class="comment">// Construct eigenvector and eigenvalues sorted by energy</span>
<a name="l00113"></a>00113 <span class="keywordtype">void</span> eigen2_();
<a name="l00114"></a>00114 <span class="comment">// Construct orthog_aux_</span>
<a name="l00115"></a>00115 <span class="keywordtype">void</span> construct_orthog_aux_();
<a name="l00116"></a>00116 <span class="comment">// Construct orthog_vir_</span>
<a name="l00117"></a>00117 <span class="keywordtype">void</span> construct_orthog_vir_();
<a name="l00118"></a>00118 <span class="comment">// Construct orthog_ri_</span>
<a name="l00119"></a>00119 <span class="keywordtype">void</span> construct_orthog_ri_();
<a name="l00120"></a>00120
<a name="l00121"></a>00121 <span class="keyword">public</span>:
<a name="l00122"></a>00122 <a class="code" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00124"></a>00124 <a class="code" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a>(<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="l00125"></a>00125 ~<a class="code" href="classsc_1_1R12IntEvalInfo.html" title="Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators...">R12IntEvalInfo</a>();
<a name="l00126"></a>00126
<a name="l00127"></a>00127 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#19960f7d5c13bb9348971e920ccfd5e0" 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="l00128"></a>00128
<a name="l00131"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#453440bbd98e6f549840ab792120f0fe">00131</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#453440bbd98e6f549840ab792120f0fe" title="Sets whether to use dynamic load balancing in parallel MO transformations.">set_dynamic</a>(<span class="keywordtype">bool</span> dynamic) { dynamic_ = dynamic; };
<a name="l00133"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#5500d23e73fbb2bcf00b9c9145fd579a">00133</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#5500d23e73fbb2bcf00b9c9145fd579a" title="Sets how frequently updates of progress are printed out. Default is 10%.">set_print_percent</a>(<span class="keywordtype">double</span> print_percent) { print_percent_ = print_percent; };
<a name="l00135"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#bda67aff473a9132dfcd27423c25bd11">00135</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#bda67aff473a9132dfcd27423c25bd11" title="Set debug level. Default is 0.">set_debug_level</a>(<span class="keywordtype">int</span> debug) { debug_ = debug; };
<a name="l00138"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#723b925a6dd6d8e437c93ea087aba742">00138</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#723b925a6dd6d8e437c93ea087aba742" title="Sets the method of storing transformed MO integrals.">set_ints_method</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b" title="Describes the method of storing transformed MO integrals. See MBPT2_R12.">StoreMethod</a> method) { ints_method_ = method; };
<a name="l00141"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#c24f7638c4e3d83e312ba3e277173b0a">00141</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#c24f7638c4e3d83e312ba3e277173b0a" title="Sets name of the file used to store transformed integrals.">set_ints_file</a>(<span class="keyword">const</span> std::string& filename) { ints_file_ = filename; };
<a name="l00144"></a>00144 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#d3ad64a638e8b93d533d578bc1505dd6" title="Sets the amount of memory to use for the calculation.">set_memory</a>(<span class="keyword">const</span> <span class="keywordtype">size_t</span> nbytes);
<a name="l00147"></a>00147 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#d43af65917eb503981c8260085b789c4" title="Sets the ABS approach to be used (ABS or CABS).">set_absmethod</a>(LinearR12::ABSMethod abs_method);
<a name="l00148"></a>00148
<a name="l00149"></a>00149 <a class="code" href="classsc_1_1Wavefunction.html" title="A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.">Wavefunction</a>* wfn()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> wfn_; };
<a name="l00150"></a>00150 Ref<SCF> ref()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ref_; };
<a name="l00151"></a>00151 Ref<Integral> integral()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; };
<a name="l00153"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#8fd37ec16c284be566ce650927b25c9e">00153</a> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#8fd37ec16c284be566ce650927b25c9e" title="Returns the orbital basis set (OBS) object.">basis</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> bs_; };
<a name="l00155"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#10158e18a11e53de13d2e6800c0fa133">00155</a> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#10158e18a11e53de13d2e6800c0fa133" title="Returns the virtuals basis set (VBS) object.">basis_vir</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> bs_vir_; };
<a name="l00157"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#658ad4bd3977b3e02849c083edc761b8">00157</a> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#658ad4bd3977b3e02849c083edc761b8" title="Returns the resolution-of-the-identity basis set (RIBS) object.">basis_ri</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> bs_ri_; };
<a name="l00158"></a>00158 <a class="code" href="classsc_1_1Ref.html">Ref<SCMatrixKit></a> matrixkit()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> matrixkit_; };
<a name="l00159"></a>00159 Ref<MemoryGrp> mem()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> mem_;};
<a name="l00160"></a>00160 Ref<MessageGrp> msg()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> msg_;};
<a name="l00161"></a>00161 Ref<ThreadGrp> thr()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> thr_;};
<a name="l00162"></a>00162
<a name="l00163"></a>00163 <span class="keywordtype">bool</span> dynamic()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> dynamic_; };
<a name="l00164"></a>00164 <span class="keywordtype">double</span> print_percent()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> print_percent_; };
<a name="l00165"></a>00165 <span class="keywordtype">int</span> debug_level()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> debug_; };
<a name="l00166"></a>00166 <span class="keyword">const</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#6f63534d8461bac0939fd69c236e8c8b" title="Describes the method of storing transformed MO integrals. See MBPT2_R12.">StoreMethod</a> ints_method()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ints_method_; };
<a name="l00167"></a>00167 <span class="keyword">const</span> std::string& ints_file() <span class="keyword">const</span>;
<a name="l00168"></a>00168 <span class="keyword">const</span> <span class="keywordtype">size_t</span> memory()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> memory_; };
<a name="l00169"></a>00169
<a name="l00170"></a>00170 <span class="keyword">const</span> <span class="keywordtype">int</span> nocc()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nocc_;};
<a name="l00171"></a>00171 <span class="keyword">const</span> <span class="keywordtype">int</span> nocc_act()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nocc_ - nfzc_;};
<a name="l00172"></a>00172 <span class="keyword">const</span> <span class="keywordtype">int</span> nfzc()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nfzc_;};
<a name="l00173"></a>00173 <span class="keyword">const</span> <span class="keywordtype">int</span> nvir()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> vir_space_->rank();};
<a name="l00174"></a>00174 <span class="keyword">const</span> <span class="keywordtype">int</span> nvir_act()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> act_vir_space_->rank();};
<a name="l00175"></a>00175 <span class="keyword">const</span> <span class="keywordtype">int</span> nfzv()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nfzv_;};
<a name="l00176"></a>00176
<a name="l00177"></a>00177 LinearR12::ABSMethod abs_method()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> abs_method_; };
<a name="l00178"></a>00178
<a name="l00180"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#56b3d67276db8a2fe4f0c7fe30e24e6c">00180</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#56b3d67276db8a2fe4f0c7fe30e24e6c" title="Returns the MOIndexSpace object for symmetry-blocked MOs in OBS.">mo_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> mo_space_; };
<a name="l00182"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#d9d6739d34754bf582e968dcbfac74d2">00182</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#d9d6739d34754bf582e968dcbfac74d2" title="Returns the MOIndexSpace object for energy-sorted MOs in OBS.">obs_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> obs_space_; };
<a name="l00184"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#c3cd700d94006c8394a90a8e057d53da">00184</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#c3cd700d94006c8394a90a8e057d53da" title="Returns the MOIndexSpace object for the active occupied MOs.">act_occ_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> act_occ_space_; };
<a name="l00186"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#74449aba17b0744e6833cbecb4f87cbe">00186</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#74449aba17b0744e6833cbecb4f87cbe" title="Returns the MOIndexSpace object for the active unoccupied MOs.">act_vir_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> act_vir_space_; };
<a name="l00188"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#36a3ebdbf56e40102db93e8f3bb60e59">00188</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#36a3ebdbf56e40102db93e8f3bb60e59" title="Returns the MOIndexSpace object for all occupied MOs sorted by energy.">occ_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> occ_space_; };
<a name="l00190"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#6005edf70cdb7cb1718249289c634afe">00190</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#6005edf70cdb7cb1718249289c634afe" title="Returns the MOIndexSpace object for all occupied MOs symmetry-blocked.">occ_space_symblk</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> occ_space_symblk_; };
<a name="l00192"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#d912ec74f15d8a20bdadd01a24198c02">00192</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#d912ec74f15d8a20bdadd01a24198c02" title="Returns the MOIndexSpace object for all unoccupied MOs ordered by energy.">vir_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> vir_space_; };
<a name="l00194"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#c235b78367333a4d8b6488d9dbe84d36">00194</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#c235b78367333a4d8b6488d9dbe84d36" title="Returns the MOIndexSpace object for all unoccupied MOs ordered by symmetry.">vir_space_symblk</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> vir_space_symblk_; };
<a name="l00196"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#b469db942ac1a8a1a10c7f4926f2b545">00196</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#b469db942ac1a8a1a10c7f4926f2b545" title="Returns the MOIndexSpace object for ABS.">abs_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> abs_space_; };
<a name="l00198"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#813d731e3ec55570ffa680d4cf865939">00198</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#813d731e3ec55570ffa680d4cf865939" title="Returns the MOIndexSpace object for RI-BS.">ribs_space</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ribs_space_; };
<a name="l00200"></a><a class="code" href="classsc_1_1R12IntEvalInfo.html#25d9e771663861d3fc18647667d8f22f">00200</a> <a class="code" href="classsc_1_1Ref.html">Ref<MOIntsTransformFactory></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#25d9e771663861d3fc18647667d8f22f" title="Returns the MOIntsTransformFactory object.">tfactory</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> tfactory_; };
<a name="l00201"></a>00201
<a name="l00203"></a>00203 <span class="keyword">static</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#d5a4980f08898c7612ac1fb9f20ef9f1" title="Compute subspace of space2 which is orthogonal complement to space1.">orthog_comp</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space1, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space2,
<a name="l00204"></a>00204 <span class="keyword">const</span> std::string& name, <span class="keywordtype">double</span> lindep_tol);
<a name="l00207"></a>00207 <span class="keyword">static</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#0165dd14e7847bcbe9c25f46e38c4487" title="Compute span of bs and create corresponding mospace referred to by name.">orthogonalize</a>(<span class="keyword">const</span> std::string& name, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& bs, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<Integral></a>& integral,
<a name="l00208"></a>00208 <a class="code" href="classsc_1_1OverlapOrthog.html#202296c10927945e6c0f461e1b4baf5e" title="An enum for the types of orthogonalization.">OverlapOrthog::OrthogMethod</a> orthog_method, <span class="keywordtype">double</span> lindep_tol,
<a name="l00209"></a>00209 <span class="keywordtype">int</span>& nlindep);
<a name="l00210"></a>00210
<a name="l00213"></a>00213 <span class="keyword">static</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1R12IntEvalInfo.html#3c131369c25541e1b6518d1cd22f5c48" title="Project space1 on space2.">gen_project</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space1, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space2,
<a name="l00214"></a>00214 <span class="keyword">const</span> std::string& name, <span class="keywordtype">double</span> lindep_tol);
<a name="l00215"></a>00215
<a name="l00217"></a>00217 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#67c5c47405eee64f5f282385fc7e657b" title="Compute overlap matrices in the basis of space1 and space2.">compute_overlap_ints</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space1,
<a name="l00218"></a>00218 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space2,
<a name="l00219"></a>00219 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& S);
<a name="l00221"></a>00221 <span class="keyword">static</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1R12IntEvalInfo.html#d3db4f7d59a824857489ea06d3c82887" title="Compute electric dipole and quadrupole moment matrices in the basis of space1 and...">compute_multipole_ints</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space1,
<a name="l00222"></a>00222 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& space2,
<a name="l00223"></a>00223 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& MX,
<a name="l00224"></a>00224 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& MY,
<a name="l00225"></a>00225 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& MZ,
<a name="l00226"></a>00226 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& MXX,
<a name="l00227"></a>00227 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& MYY,
<a name="l00228"></a>00228 <a class="code" href="classsc_1_1RefSCMatrix.html" title="The RefSCMatrix class is a smart pointer to an SCMatrix specialization.">RefSCMatrix</a>& MZZ);
<a name="l00229"></a>00229
<a name="l00230"></a>00230 };
<a name="l00231"></a>00231
<a name="l00232"></a>00232 }
<a name="l00233"></a>00233
<a name="l00234"></a>00234 <span class="preprocessor">#endif</span>
<a name="l00235"></a>00235 <span class="preprocessor"></span>
<a name="l00236"></a>00236 <span class="comment">// Local Variables:</span>
<a name="l00237"></a>00237 <span class="comment">// mode: c++</span>
<a name="l00238"></a>00238 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00239"></a>00239 <span class="comment">// End:</span>
<a name="l00240"></a>00240
<a name="l00241"></a>00241
</pre></div></div>
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