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<h1>int1e.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">// int1e.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: Curtis Janssen <cljanss@limitpt.com></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">#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_int1e_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_int1e_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <chemistry/qc/intv3/fjt.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/qc/intv3/array.h></span>
<a name="l00039"></a>00039
<a name="l00040"></a>00040 <span class="keyword">namespace </span>sc {
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">class </span>Integral;
<a name="l00043"></a>00043
<a name="l00047"></a><a class="code" href="classsc_1_1Int1eV3.html">00047</a> <span class="keyword">class </span><a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00048"></a>00048 <span class="keyword">protected</span>:
<a name="l00049"></a>00049 <a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integral_;
<a name="l00050"></a>00050
<a name="l00051"></a>00051 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00052"></a>00052 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00053"></a>00053 <span class="keywordtype">double</span> *fjttable_;
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1Ref.html">Ref<FJT></a> fjt_;
<a name="l00055"></a>00055 <span class="keywordtype">int</span> bs1_shell_offset_;
<a name="l00056"></a>00056 <span class="keywordtype">int</span> bs2_shell_offset_;
<a name="l00057"></a>00057 <span class="keywordtype">int</span> bs1_func_offset_;
<a name="l00058"></a>00058 <span class="keywordtype">int</span> bs2_func_offset_;
<a name="l00059"></a>00059 <span class="keywordtype">int</span> bs1_prim_offset_;
<a name="l00060"></a>00060 <span class="keywordtype">int</span> bs2_prim_offset_;
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <span class="comment">// statics from comp_1e.c:</span>
<a name="l00063"></a>00063 <span class="keyword">protected</span>:
<a name="l00064"></a>00064 <span class="keywordtype">double</span> oo2zeta_a;
<a name="l00065"></a>00065 <span class="keywordtype">double</span> oo2zeta_b;
<a name="l00066"></a>00066 <span class="keywordtype">double</span> sMus[3];
<a name="l00067"></a>00067 <span class="keywordtype">double</span> sTs;
<a name="l00068"></a>00068 <span class="keywordtype">double</span> xi;
<a name="l00069"></a>00069 <span class="keywordtype">double</span> A[3];
<a name="l00070"></a>00070 <span class="keywordtype">double</span> B[3];
<a name="l00071"></a>00071 <span class="keywordtype">double</span> C[3];
<a name="l00072"></a>00072 <span class="keywordtype">double</span> ss;
<a name="l00073"></a>00073 <span class="keywordtype">double</span> PmA[3];
<a name="l00074"></a>00074 <span class="keywordtype">double</span> PmB[3];
<a name="l00075"></a>00075 <span class="keywordtype">double</span> PmC[3];
<a name="l00076"></a>00076 <span class="keywordtype">double</span> zeta;
<a name="l00077"></a>00077 <span class="keywordtype">double</span> oo2zeta;
<a name="l00078"></a>00078 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *gshell1, *gshell2;
<a name="l00079"></a>00079 <span class="keywordtype">int</span> exponent_weighted;
<a name="l00080"></a>00080 <span class="keywordtype">int</span> scale_shell_result;
<a name="l00081"></a>00081 <span class="keywordtype">double</span> result_scale_factor;
<a name="l00082"></a>00082 <span class="keywordtype">int</span> three_center;
<a name="l00083"></a>00083 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> third_centers;
<a name="l00084"></a>00084 <span class="keywordtype">int</span> third_centernum;
<a name="l00085"></a>00085 <span class="keywordtype">int</span> init_order;
<a name="l00086"></a>00086 <span class="keywordtype">double</span> *buff;
<a name="l00087"></a>00087 <span class="keywordtype">double</span> *cartesianbuffer;
<a name="l00088"></a>00088 <span class="keywordtype">double</span> *cartesianbuffer_scratch;
<a name="l00089"></a>00089 <span class="keywordtype">int</span> mu;
<a name="l00090"></a>00090 IntV3Arraydoublep3 inter;
<a name="l00091"></a>00091 IntV3Arraydoublep3 efield_inter;
<a name="l00092"></a>00092
<a name="l00093"></a>00093 <span class="keyword">protected</span>:
<a name="l00094"></a>00094 <span class="keywordtype">void</span> accum_shell_1der(
<a name="l00095"></a>00095 <span class="keywordtype">double</span> *buff, <span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00096"></a>00096 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs, <span class="keywordtype">int</span> centernum,
<a name="l00097"></a>00097 <span class="keywordtype">double</span> (<a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>::*)(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>)
<a name="l00098"></a>00098 );
<a name="l00099"></a>00099 <span class="keywordtype">void</span> accum_shell_block_1der(
<a name="l00100"></a>00100 <span class="keywordtype">double</span> *buff, <span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00101"></a>00101 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs, <span class="keywordtype">int</span> centernum,
<a name="l00102"></a>00102 <span class="keywordtype">void</span> (<a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>::*shell_block_function)
<a name="l00103"></a>00103 (<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> a, <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> b,
<a name="l00104"></a>00104 <span class="keywordtype">int</span> gcsize2, <span class="keywordtype">int</span> gcoff1, <span class="keywordtype">int</span> gcoff2,
<a name="l00105"></a>00105 <span class="keywordtype">double</span> coef, <span class="keywordtype">double</span> *buffer)
<a name="l00106"></a>00106 );
<a name="l00107"></a>00107 <span class="keywordtype">double</span> comp_shell_overlap(<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00108"></a>00108 <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00109"></a>00109 <span class="keywordtype">double</span> comp_prim_overlap(<span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00110"></a>00110 <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00111"></a>00111 <span class="keywordtype">double</span> comp_shell_kinetic(<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00112"></a>00112 <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00113"></a>00113 <span class="keywordtype">double</span> comp_prim_kinetic(<span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00114"></a>00114 <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00115"></a>00115 <span class="keywordtype">double</span> comp_shell_nuclear(<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00116"></a>00116 <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00117"></a>00117 <span class="keywordtype">void</span> accum_shell_efield(<span class="keywordtype">double</span> *buff, <span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00118"></a>00118 <span class="keywordtype">void</span> accum_shell_block_efield(<span class="keywordtype">double</span> *buff, <span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00119"></a>00119 <span class="keywordtype">double</span> comp_prim_nuclear(<span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00120"></a>00120 <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2, <span class="keywordtype">int</span> m);
<a name="l00121"></a>00121 <span class="keywordtype">void</span> comp_shell_efield(<span class="keywordtype">double</span> *efield,
<a name="l00122"></a>00122 <span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00123"></a>00123 <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00124"></a>00124 <span class="keywordtype">void</span> comp_shell_block_efield(<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> a, <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> b,
<a name="l00125"></a>00125 <span class="keywordtype">int</span> gcsize2, <span class="keywordtype">int</span> gcoff1, <span class="keywordtype">int</span> gcoff2,
<a name="l00126"></a>00126 <span class="keywordtype">double</span> coef, <span class="keywordtype">double</span> *buffer);
<a name="l00127"></a>00127 <span class="keywordtype">double</span> comp_prim_efield(<span class="keywordtype">int</span> xyz, <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00128"></a>00128 <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2, <span class="keywordtype">int</span> m);
<a name="l00129"></a>00129 <span class="keywordtype">void</span> comp_shell_dipole(<span class="keywordtype">double</span>* dipole,
<a name="l00130"></a>00130 <span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00131"></a>00131 <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00132"></a>00132 <span class="keywordtype">double</span> comp_prim_dipole(<span class="keywordtype">int</span> axis,
<a name="l00133"></a>00133 <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00134"></a>00134 <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00135"></a>00135 <span class="keywordtype">void</span> comp_shell_block_nuclear(<span class="keywordtype">int</span> gc1, <span class="keywordtype">int</span> a, <span class="keywordtype">int</span> gc2, <span class="keywordtype">int</span> b,
<a name="l00136"></a>00136 <span class="keywordtype">int</span> gcsize2, <span class="keywordtype">int</span> gcoff1, <span class="keywordtype">int</span> gcoff2,
<a name="l00137"></a>00137 <span class="keywordtype">double</span> coef, <span class="keywordtype">double</span> *buffer);
<a name="l00138"></a>00138 <span class="keywordtype">void</span> comp_prim_block_nuclear(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b);
<a name="l00139"></a>00139 <span class="keywordtype">void</span> comp_prim_block_nuclear_build_a(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b, <span class="keywordtype">int</span> m);
<a name="l00140"></a>00140 <span class="keywordtype">void</span> comp_prim_block_nuclear_build_b(<span class="keywordtype">int</span> b, <span class="keywordtype">int</span> m);
<a name="l00141"></a>00141 <span class="keywordtype">void</span> comp_prim_block_efield(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b);
<a name="l00142"></a>00142 <span class="keywordtype">void</span> comp_prim_block_efield_build_a(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b, <span class="keywordtype">int</span> m);
<a name="l00143"></a>00143 <span class="keywordtype">void</span> comp_prim_block_efield_build_b(<span class="keywordtype">int</span> b, <span class="keywordtype">int</span> m);
<a name="l00144"></a>00144 <span class="comment">// routines from comp_1e:</span>
<a name="l00145"></a>00145 <span class="keyword">protected</span>:
<a name="l00146"></a>00146 <span class="keywordtype">void</span> int_accum_shell_overlap_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00147"></a>00147 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00148"></a>00148 <span class="keywordtype">int</span> centernum);
<a name="l00149"></a>00149 <span class="keywordtype">void</span> int_done_1e();
<a name="l00150"></a>00150 <span class="keywordtype">void</span> int_initialize_1e(<span class="keywordtype">int</span> flags, <span class="keywordtype">int</span> order);
<a name="l00151"></a>00151 <span class="preprocessor">#if 0</span>
<a name="l00152"></a>00152 <span class="preprocessor"></span> <span class="keywordtype">double</span> int_prim_overlap(shell_t *pshell1, shell_t *pshell2,
<a name="l00153"></a>00153 <span class="keywordtype">double</span> *pA, <span class="keywordtype">double</span> *pB,
<a name="l00154"></a>00154 <span class="keywordtype">int</span> prim1, <span class="keywordtype">int</span> prim2,
<a name="l00155"></a>00155 <span class="keywordtype">int</span> i1, <span class="keywordtype">int</span> j1, <span class="keywordtype">int</span> k1,
<a name="l00156"></a>00156 <span class="keywordtype">int</span> i2, <span class="keywordtype">int</span> j2, <span class="keywordtype">int</span> k2);
<a name="l00157"></a>00157 <span class="preprocessor">#endif</span>
<a name="l00158"></a>00158 <span class="preprocessor"></span> <span class="keywordtype">void</span> int_accum_shell_kinetic(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00159"></a>00159 <span class="keywordtype">void</span> int_accum_shell_kinetic_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00160"></a>00160 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00161"></a>00161 <span class="keywordtype">int</span> centernum);
<a name="l00162"></a>00162 <span class="keywordtype">void</span> int_accum_shell_nuclear_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00163"></a>00163 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00164"></a>00164 <span class="keywordtype">int</span> centernum);
<a name="l00165"></a>00165 <span class="keywordtype">void</span> int_accum_shell_nuclear_hfc_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00166"></a>00166 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00167"></a>00167 <span class="keywordtype">int</span> centernum);
<a name="l00168"></a>00168 <span class="keywordtype">void</span> int_accum_shell_nuclear_hf_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00169"></a>00169 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00170"></a>00170 <span class="keywordtype">int</span> centernum);
<a name="l00171"></a>00171 <span class="keywordtype">void</span> int_accum_shell_nuclear_nonhf_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00172"></a>00172 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00173"></a>00173 <span class="keywordtype">int</span> centernum);
<a name="l00174"></a>00174 <span class="keywordtype">void</span> int_accum_shell_efield(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00175"></a>00175 <span class="keywordtype">double</span> *position);
<a name="l00176"></a>00176 <span class="keywordtype">void</span> int_accum_shell_point_charge(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00177"></a>00177 <span class="keywordtype">int</span> ncharge, <span class="keyword">const</span> <span class="keywordtype">double</span>* charge,
<a name="l00178"></a>00178 <span class="keyword">const</span> <span class="keywordtype">double</span>*<span class="keyword">const</span>* position);
<a name="l00179"></a>00179 <span class="keywordtype">void</span> int_shell_nuclear_hf_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00180"></a>00180 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00181"></a>00181 <span class="keywordtype">int</span> centernum);
<a name="l00182"></a>00182 <span class="keywordtype">void</span> int_shell_nuclear_nonhf_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00183"></a>00183 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> dercs,
<a name="l00184"></a>00184 <span class="keywordtype">int</span> centernum);
<a name="l00185"></a>00185 <span class="keywordtype">void</span> int_accum_shell_dipole(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00186"></a>00186 <span class="keywordtype">double</span> *com);
<a name="l00187"></a>00187
<a name="l00188"></a>00188 <span class="comment">// from offsets.cc</span>
<a name="l00189"></a>00189 <span class="keyword">protected</span>:
<a name="l00190"></a>00190 <span class="keywordtype">void</span> int_initialize_offsets1();
<a name="l00191"></a>00191 <span class="keywordtype">void</span> int_done_offsets1();
<a name="l00192"></a>00192
<a name="l00193"></a>00193 <span class="comment">// from tformv3.cc</span>
<a name="l00194"></a>00194 <span class="keyword">protected</span>:
<a name="l00195"></a>00195 <span class="keywordtype">double</span> *source;
<a name="l00196"></a>00196 <span class="keywordtype">int</span> nsourcemax;
<a name="l00197"></a>00197 <span class="comment">// transform implementation functions:</span>
<a name="l00198"></a>00198 <span class="keywordtype">void</span> transform_init();
<a name="l00199"></a>00199 <span class="keywordtype">void</span> transform_done();
<a name="l00200"></a>00200 <span class="keywordtype">void</span> source_space(<span class="keywordtype">int</span> nsource);
<a name="l00201"></a>00201 <span class="keywordtype">void</span> copy_to_source(<span class="keywordtype">double</span> *integrals, <span class="keywordtype">int</span> nsource);
<a name="l00202"></a>00202 <span class="keywordtype">void</span> do_transform_1e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integ,
<a name="l00203"></a>00203 <span class="keywordtype">double</span> *integrals,
<a name="l00204"></a>00204 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2,
<a name="l00205"></a>00205 <span class="keywordtype">int</span> chunk);
<a name="l00206"></a>00206 <span class="keywordtype">void</span> transform_1e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integ,
<a name="l00207"></a>00207 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00208"></a>00208 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2, <span class="keywordtype">int</span> chunk);
<a name="l00209"></a>00209 <span class="keywordtype">void</span> accum_transform_1e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integ,
<a name="l00210"></a>00210 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00211"></a>00211 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2, <span class="keywordtype">int</span> chunk);
<a name="l00212"></a>00212
<a name="l00213"></a>00213 <span class="comment">// functions for general use outside of tformv3.cc:</span>
<a name="l00214"></a>00214 <span class="keywordtype">void</span> transform_1e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*integ,
<a name="l00215"></a>00215 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00216"></a>00216 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2);
<a name="l00217"></a>00217 <span class="keywordtype">void</span> accum_transform_1e(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*integ,
<a name="l00218"></a>00218 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00219"></a>00219 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2);
<a name="l00220"></a>00220 <span class="keywordtype">void</span> transform_1e_xyz(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*integ,
<a name="l00221"></a>00221 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00222"></a>00222 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2);
<a name="l00223"></a>00223 <span class="keywordtype">void</span> accum_transform_1e_xyz(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a>*integ,
<a name="l00224"></a>00224 <span class="keywordtype">double</span> *integrals, <span class="keywordtype">double</span> *target,
<a name="l00225"></a>00225 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh1, <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *sh2);
<a name="l00226"></a>00226
<a name="l00227"></a>00227 <span class="keyword">public</span>:
<a name="l00228"></a>00228 <a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *,
<a name="l00229"></a>00229 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00230"></a>00230 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00231"></a>00231 <span class="keywordtype">int</span> order);
<a name="l00232"></a>00232 ~<a class="code" href="classsc_1_1Int1eV3.html" title="Int1eV3 is a class wrapper for the one body part of the C language IntV3 library...">Int1eV3</a>();
<a name="l00233"></a>00233
<a name="l00234"></a>00234 <span class="keywordtype">double</span> *buffer() { <span class="keywordflow">return</span> buff; }
<a name="l00235"></a>00235 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis() { <span class="keywordflow">if</span> (bs1_==bs2_) <span class="keywordflow">return</span> bs1_; <span class="keywordflow">return</span> 0; }
<a name="l00236"></a>00236 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis1() { <span class="keywordflow">return</span> bs1_; }
<a name="l00237"></a>00237 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis2() { <span class="keywordflow">return</span> bs2_; }
<a name="l00238"></a>00238
<a name="l00239"></a>00239 <span class="keywordtype">void</span> kinetic(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00240"></a>00240 <span class="keywordtype">void</span> nuclear_slow(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00241"></a>00241 <span class="keywordtype">void</span> nuclear(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00242"></a>00242 <span class="keywordtype">void</span> overlap(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00243"></a>00243 <span class="keywordtype">void</span> hcore(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00244"></a>00244 <span class="keywordtype">void</span> efield(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh, <span class="keywordtype">double</span> position[3]);
<a name="l00245"></a>00245 <span class="keywordtype">void</span> point_charge(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00246"></a>00246 <span class="keywordtype">int</span> ncharge, <span class="keyword">const</span> <span class="keywordtype">double</span>* charge,
<a name="l00247"></a>00247 <span class="keyword">const</span> <span class="keywordtype">double</span>*<span class="keyword">const</span>* position);
<a name="l00248"></a>00248 <span class="keywordtype">void</span> dipole(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00249"></a>00249 <span class="keywordtype">double</span> *com);
<a name="l00250"></a>00250
<a name="l00251"></a>00251 <span class="keywordtype">void</span> hcore_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00252"></a>00252 <span class="keywordtype">int</span> dercs, <span class="keywordtype">int</span> centernum);
<a name="l00253"></a>00253 <span class="keywordtype">void</span> kinetic_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00254"></a>00254 <span class="keywordtype">int</span> dercs, <span class="keywordtype">int</span> centernum);
<a name="l00255"></a>00255 <span class="keywordtype">void</span> nuclear_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00256"></a>00256 <span class="keywordtype">int</span> dercs, <span class="keywordtype">int</span> centernum);
<a name="l00257"></a>00257 <span class="keywordtype">void</span> overlap_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00258"></a>00258 <span class="keywordtype">int</span> dercs, <span class="keywordtype">int</span> centernum);
<a name="l00259"></a>00259 };
<a name="l00260"></a>00260
<a name="l00261"></a>00261 }
<a name="l00262"></a>00262
<a name="l00263"></a>00263 <span class="preprocessor">#endif</span>
<a name="l00264"></a>00264 <span class="preprocessor"></span>
<a name="l00265"></a>00265 <span class="comment">// Local Variables:</span>
<a name="l00266"></a>00266 <span class="comment">// mode: c++</span>
<a name="l00267"></a>00267 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00268"></a>00268 <span class="comment">// End:</span>
</pre></div></div>
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