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<hr><h1>gaussshell.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// gaussshell.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: Curtis Janssen <cljanss@limitpt.com></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_basis_gaussshell_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_gaussshell_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 <iostream></font>
00036 <font class="preprocessor">#include <util/state/state.h></font>
00037 <font class="preprocessor">#include <math/scmat/vector3.h></font>
00038 <font class="preprocessor">#include <util/keyval/keyval.h></font>
00039
00040 <font class="keyword">namespace </font>sc {
00041
00042 <font class="keyword">class </font>CartesianIter;
00043 <font class="keyword">class </font>SphericalTransformIter;
00044 <font class="keyword">class </font>Integral;
00045
<a name="l00047"></a><a class="code" href="class_sc__GaussianShell.html">00047</a> <font class="keyword">class </font>GaussianShell: <font class="keyword">public</font> SavableState
00048 {
00049 <font class="keyword">public</font>:
00050 <font class="keyword">enum</font> PrimitiveType { Normalized, Unnormalized };
00051 <font class="keyword">enum</font> GaussianType { Cartesian, Pure };
00052 <font class="keyword">private</font>:
00053 <font class="keywordtype">int</font> nprim;
00054 <font class="keywordtype">int</font> ncon;
00055 <font class="keywordtype">int</font>* l;
00056 <font class="keywordtype">int</font>* puream;
00057 <font class="keywordtype">double</font>* exp;
00058 <font class="keywordtype">double</font>** coef; <font class="comment">// contraction coefficients for unnormalized primitives</font>
00059
00060 <font class="comment">// computed data:</font>
00061 <font class="keywordtype">int</font> nfunc;
00062 <font class="keywordtype">int</font> min_am_;
00063 <font class="keywordtype">int</font> max_am_;
00064 <font class="keywordtype">int</font> ncart_;
00065 <font class="keywordtype">int</font> has_pure_;
00066 <font class="keywordtype">void</font> init_computed_data();
00067
00068 <font class="keywordtype">double</font> shell_normalization(<font class="keywordtype">int</font>);
00069 <font class="keywordtype">void</font> convert_coef();
00070 <font class="keywordtype">void</font> normalize_shell();
00071 PrimitiveType keyval_init(<font class="keyword">const</font> Ref<KeyVal>&,<font class="keywordtype">int</font>,<font class="keywordtype">int</font>);
00072 <font class="keyword">static</font> <font class="keyword">const</font> <font class="keywordtype">char</font>* amtypes;
00073 <font class="keyword">static</font> <font class="keyword">const</font> <font class="keywordtype">char</font>* AMTYPES;
00074
00075 <font class="keywordtype">int</font> test_monobound(<font class="keywordtype">double</font> &r, <font class="keywordtype">double</font> &bound) <font class="keyword">const</font>;
00076 <font class="keyword">public</font>:
00094 <a class="code" href="class_sc__GaussianShell.html#a0">GaussianShell</a>(
00095 <font class="keywordtype">int</font> ncn,
00096 <font class="keywordtype">int</font> nprm,
00097 <font class="keywordtype">double</font>* e,
00098 <font class="keywordtype">int</font>* am,
00099 <font class="keywordtype">int</font>* pure,
00100 <font class="keywordtype">double</font>** c,
00101 PrimitiveType pt = GaussianShell::Normalized);
00106 <a class="code" href="class_sc__GaussianShell.html#a0">GaussianShell</a>(
00107 <font class="keywordtype">int</font> ncn,
00108 <font class="keywordtype">int</font> nprm,
00109 <font class="keywordtype">double</font>* e,
00110 <font class="keywordtype">int</font>* am,
00111 GaussianType pure,
00112 <font class="keywordtype">double</font>** c,
00113 PrimitiveType pt = GaussianShell::Normalized);
00115 <a class="code" href="class_sc__GaussianShell.html#a0">GaussianShell</a>(<font class="keyword">const</font> Ref<KeyVal>&);
00117 <a class="code" href="class_sc__GaussianShell.html#a0">GaussianShell</a>(StateIn&);
00121 <a class="code" href="class_sc__GaussianShell.html#a0">GaussianShell</a>(<font class="keyword">const</font> Ref<KeyVal>&,<font class="keywordtype">int</font> pure);
00122 ~GaussianShell();
00123 <font class="keywordtype">void</font> <a class="code" href="class_sc__GaussianShell.html#a6">save_data_state</a>(StateOut&);
<a name="l00125"></a><a class="code" href="class_sc__GaussianShell.html#a7">00125</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a7">nprimitive</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nprim; }
<a name="l00127"></a><a class="code" href="class_sc__GaussianShell.html#a8">00127</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a8">ncontraction</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ncon; }
<a name="l00129"></a><a class="code" href="class_sc__GaussianShell.html#a9">00129</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a9">nfunction</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nfunc; }
<a name="l00131"></a><a class="code" href="class_sc__GaussianShell.html#a10">00131</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a10">max_angular_momentum</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> max_am_; }
<a name="l00133"></a><a class="code" href="class_sc__GaussianShell.html#a11">00133</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a11">min_angular_momentum</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> min_am_; }
00135 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a12">max_cartesian</a>() <font class="keyword">const</font>;
<a name="l00137"></a><a class="code" href="class_sc__GaussianShell.html#a13">00137</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a13">am</a>(<font class="keywordtype">int</font> con)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> l[con]; }
<a name="l00139"></a><a class="code" href="class_sc__GaussianShell.html#a14">00139</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a14">max_am</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> max_am_; }
<a name="l00141"></a><a class="code" href="class_sc__GaussianShell.html#a15">00141</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a15">min_am</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> min_am_; }
<a name="l00143"></a><a class="code" href="class_sc__GaussianShell.html#a16">00143</a> <font class="keywordtype">char</font> <a class="code" href="class_sc__GaussianShell.html#a16">amchar</a>(<font class="keywordtype">int</font> con)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> amtypes[l[con]]; }
00145 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a9">nfunction</a>(<font class="keywordtype">int</font> con) <font class="keyword">const</font>;
<a name="l00147"></a><a class="code" href="class_sc__GaussianShell.html#a18">00147</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a18">ncartesian</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ncart_; }
00150 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a19">ncartesian_with_aminc</a>(<font class="keywordtype">int</font> aminc) <font class="keyword">const</font>;
<a name="l00152"></a><a class="code" href="class_sc__GaussianShell.html#a20">00152</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a18">ncartesian</a>(<font class="keywordtype">int</font> con)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ((l[con]+2)*(l[con]+1))>>1; }
<a name="l00154"></a><a class="code" href="class_sc__GaussianShell.html#a21">00154</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a21">is_cartesian</a>(<font class="keywordtype">int</font> con)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> !puream[con]; }
<a name="l00156"></a><a class="code" href="class_sc__GaussianShell.html#a22">00156</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a22">is_pure</a>(<font class="keywordtype">int</font> con)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> puream[con]; }
<a name="l00158"></a><a class="code" href="class_sc__GaussianShell.html#a23">00158</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a23">has_pure</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> has_pure_; }
<a name="l00160"></a><a class="code" href="class_sc__GaussianShell.html#a24">00160</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a24">coefficient_unnorm</a>(<font class="keywordtype">int</font> con,<font class="keywordtype">int</font> prim)<font class="keyword"> const </font>{<font class="keywordflow">return</font> coef[con][prim];}
00162 <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a25">coefficient_norm</a>(<font class="keywordtype">int</font> con,<font class="keywordtype">int</font> prim) <font class="keyword">const</font>;
<a name="l00164"></a><a class="code" href="class_sc__GaussianShell.html#a26">00164</a> <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a26">exponent</a>(<font class="keywordtype">int</font> iprim)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> exp[iprim]; }
00165
00168 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a27">values</a>(CartesianIter **, SphericalTransformIter **,
00169 <font class="keyword">const</font> SCVector3& r, <font class="keywordtype">double</font>* basis_values);
00172 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a28">grad_values</a>(CartesianIter **, SphericalTransformIter **,
00173 <font class="keyword">const</font> SCVector3& R,
00174 <font class="keywordtype">double</font>* g_values,
00175 <font class="keywordtype">double</font>* basis_values=0) <font class="keyword">const</font>;
00178 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a29">hessian_values</a>(CartesianIter **, SphericalTransformIter **,
00179 <font class="keyword">const</font> SCVector3& R,
00180 <font class="keywordtype">double</font>* h_values, <font class="keywordtype">double</font>* g_values=0,
00181 <font class="keywordtype">double</font>* basis_values=0) <font class="keyword">const</font>;
00182
00186 <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a30">relative_overlap</a>(<font class="keyword">const</font> Ref<Integral>&,
00187 <font class="keywordtype">int</font> con, <font class="keywordtype">int</font> func1, <font class="keywordtype">int</font> func2) <font class="keyword">const</font>;
00192 <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a30">relative_overlap</a>(<font class="keywordtype">int</font> con,
00193 <font class="keywordtype">int</font> a1, <font class="keywordtype">int</font> b1, <font class="keywordtype">int</font> c1,
00194 <font class="keywordtype">int</font> a2, <font class="keywordtype">int</font> b2, <font class="keywordtype">int</font> c2) <font class="keyword">const</font>;
00195
00197 <font class="keywordtype">int</font> <a class="code" href="class_sc__GaussianShell.html#a32">equiv</a>(<font class="keyword">const</font> GaussianShell *s);
00198
00201 <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a33">extent</a>(<font class="keywordtype">double</font> threshold) <font class="keyword">const</font>;
00202
00206 <font class="keywordtype">double</font> <a class="code" href="class_sc__GaussianShell.html#a34">monobound</a>(<font class="keywordtype">double</font> r) <font class="keyword">const</font>;
00207
00208 <font class="keywordtype">void</font> <a class="code" href="class_sc__GaussianShell.html#a35">print</a>(std::ostream& =ExEnv::out0()) <font class="keyword">const</font>;
00209 };
00210
00211 }
00212
00213 <font class="preprocessor">#endif</font>
00214 <font class="preprocessor"></font>
00215 <font class="comment">// Local Variables:</font>
00216 <font class="comment">// mode: c++</font>
00217 <font class="comment">// c-file-style: "CLJ"</font>
00218 <font class="comment">// End:</font>
</div></pre><hr>
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