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<hr><h1>psiwfn.h</h1><div class="fragment"><pre>00001 
00002 <font class="preprocessor">#ifdef __GNUC__</font>
00003 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00004 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00005 <font class="preprocessor"></font>
00006 <font class="preprocessor">#ifndef _chemistry_qc_psi_psiwfn_h</font>
00007 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_psi_psiwfn_h</font>
00008 <font class="preprocessor"></font>
00009 <font class="preprocessor">#include &lt;chemistry/qc/wfn/wfn.h&gt;</font>
00010 <font class="preprocessor">#include &lt;chemistry/qc/psi/psiexenv.h&gt;</font>
00011 
00012 <font class="keyword">namespace </font>sc {
00013 
00015 
<a name="l00020"></a><a class="code" href="class_sc__PsiWavefunction.html">00020</a> <font class="keyword">class </font>PsiWavefunction: <font class="keyword">public</font> Wavefunction {
00021 
00022     Ref&lt;PsiExEnv&gt; exenv_;
00023 
00024     <font class="keywordtype">int</font>* read_occ(<font class="keyword">const</font> Ref&lt;KeyVal&gt; &amp;keyval, <font class="keyword">const</font> <font class="keywordtype">char</font> *name, <font class="keywordtype">int</font> nirrep);
00025 
00026   <font class="keyword">protected</font>:
00027     <font class="keywordtype">int</font> nirrep_;
00028     <font class="keywordtype">int</font> *docc_;
00029     <font class="keywordtype">int</font> *socc_;
00030     <font class="keywordtype">int</font> *frozen_docc_;
00031     <font class="keywordtype">int</font> *frozen_uocc_;
00032     <font class="keywordtype">int</font> multp_;
00033     <font class="keywordtype">int</font> charge_;
00034     <font class="keywordtype">char</font> *memory_;
00036     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiWavefunction.html#b0">write_input</a>(<font class="keywordtype">int</font> conv) =0;
00037 
00038   <font class="keyword">public</font>:
00053     <a class="code" href="class_sc__PsiWavefunction.html#a0">PsiWavefunction</a>(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00054     <a class="code" href="class_sc__PsiWavefunction.html#a0">PsiWavefunction</a>(StateIn&amp;);
00055     ~PsiWavefunction();
00056 
00057     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiWavefunction.html#a3">save_data_state</a>(StateOut&amp;);
00058 
00061     <font class="keyword">virtual</font> <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiWavefunction.html#a4">write_basic_input</a>(<font class="keywordtype">int</font> conv);
00062     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiWavefunction.html#a5">compute</a>();
00063     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiWavefunction.html#a6">print</a>(std::ostream&amp;o=ExEnv::out0()) <font class="keyword">const</font>;
00064     RefSymmSCMatrix <a class="code" href="class_sc__PsiWavefunction.html#a7">density</a>();
00065     <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiWavefunction.html#a8">nelectron</a>();
00066 
<a name="l00068"></a><a class="code" href="class_sc__PsiWavefunction.html#a9">00068</a>     Ref&lt;PsiExEnv&gt; <a class="code" href="class_sc__PsiWavefunction.html#a9">get_psi_exenv</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> exenv_; };
<a name="l00070"></a><a class="code" href="class_sc__PsiWavefunction.html#a10">00070</a>     Ref&lt;PsiInput&gt; <a class="code" href="class_sc__PsiWavefunction.html#a10">get_psi_input</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> exenv_-&gt;get_psi_input(); };
00071 };
00072 
00075 
<a name="l00076"></a><a class="code" href="class_sc__PsiSCF.html">00076</a> <font class="keyword">class </font>PsiSCF: <font class="keyword">public</font> PsiWavefunction {
00077   <font class="keyword">public</font>:
00078     PsiSCF(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00079     PsiSCF(StateIn&amp;);
00080     ~PsiSCF();
00081     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiSCF.html#a3">save_data_state</a>(StateOut&amp;);
00082 
00083     <font class="keyword">enum</font> RefType {rhf, hsoshf, uhf};
00085     <font class="keyword">virtual</font> PsiSCF::RefType <a class="code" href="class_sc__PsiSCF.html#a4">reftype</a>() <font class="keyword">const</font> =0;
00086 };
00087 
00090 
<a name="l00091"></a><a class="code" href="class_sc__PsiCLHF.html">00091</a> <font class="keyword">class </font>PsiCLHF: <font class="keyword">public</font> PsiSCF {
00092   <font class="keyword">protected</font>:
00093     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiCLHF.html#b0">write_input</a>(<font class="keywordtype">int</font> conv);
00094   <font class="keyword">public</font>:
00095     PsiCLHF(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00096     PsiCLHF(StateIn&amp;);
00097     ~PsiCLHF();
00098 
00099     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiCLHF.html#a3">write_basic_input</a>(<font class="keywordtype">int</font> conv);
<a name="l00100"></a><a class="code" href="class_sc__PsiCLHF.html#a4">00100</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiCLHF.html#a4">spin_polarized</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> 0;};
00101     <font class="keywordtype">int</font> gradient_implemented()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> 1;};
<a name="l00102"></a><a class="code" href="class_sc__PsiCLHF.html#a6">00102</a>     PsiSCF::RefType <a class="code" href="class_sc__PsiCLHF.html#a6">reftype</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> rhf;};
00103 };
00104 
00107 
<a name="l00108"></a><a class="code" href="class_sc__PsiHSOSHF.html">00108</a> <font class="keyword">class </font>PsiHSOSHF: <font class="keyword">public</font> PsiSCF {
00109   <font class="keyword">protected</font>:
00110     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiHSOSHF.html#b0">write_input</a>(<font class="keywordtype">int</font> conv);
00111   <font class="keyword">public</font>:
00112     PsiHSOSHF(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00113     PsiHSOSHF(StateIn&amp;);
00114     ~PsiHSOSHF();
00115 
00116     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiHSOSHF.html#a3">write_basic_input</a>(<font class="keywordtype">int</font> conv);
<a name="l00117"></a><a class="code" href="class_sc__PsiHSOSHF.html#a4">00117</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiHSOSHF.html#a4">spin_polarized</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> 0;};
00118     <font class="keywordtype">int</font> gradient_implemented()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> 1;};
<a name="l00119"></a><a class="code" href="class_sc__PsiHSOSHF.html#a6">00119</a>     PsiSCF::RefType <a class="code" href="class_sc__PsiHSOSHF.html#a6">reftype</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> hsoshf;};
00120 };
00121 
00124 
<a name="l00125"></a><a class="code" href="class_sc__PsiUHF.html">00125</a> <font class="keyword">class </font>PsiUHF: <font class="keyword">public</font> PsiSCF {
00126   <font class="keyword">protected</font>:
00127     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiUHF.html#b0">write_input</a>(<font class="keywordtype">int</font> conv);
00128   <font class="keyword">public</font>:
00129     PsiUHF(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00130     PsiUHF(StateIn&amp;);
00131     ~PsiUHF();
00132 
00133     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiUHF.html#a3">write_basic_input</a>(<font class="keywordtype">int</font> conv);
<a name="l00134"></a><a class="code" href="class_sc__PsiUHF.html#a4">00134</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiUHF.html#a4">spin_polarized</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> 1;};
00135     <font class="keywordtype">int</font> gradient_implemented()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> 1;};
<a name="l00136"></a><a class="code" href="class_sc__PsiUHF.html#a6">00136</a>     PsiSCF::RefType <a class="code" href="class_sc__PsiUHF.html#a6">reftype</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> uhf;};
00137 };
00138 
00141 
<a name="l00142"></a><a class="code" href="class_sc__PsiCCSD.html">00142</a> <font class="keyword">class </font>PsiCCSD: <font class="keyword">public</font> PsiWavefunction {
00143     Ref&lt;PsiSCF&gt; reference_;
00144   <font class="keyword">protected</font>:
00145     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiCCSD.html#b0">write_input</a>(<font class="keywordtype">int</font> conv);
00146   <font class="keyword">public</font>:
00147     PsiCCSD(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00148     PsiCCSD(StateIn&amp;);
00149     ~PsiCCSD();
00150     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiCCSD.html#a3">save_data_state</a>(StateOut&amp;);
<a name="l00151"></a><a class="code" href="class_sc__PsiCCSD.html#a4">00151</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiCCSD.html#a4">spin_polarized</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> reference_-&gt;spin_polarized();};
00152     <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00153 };
00154 
00157 
<a name="l00158"></a><a class="code" href="class_sc__PsiCCSD_T.html">00158</a> <font class="keyword">class </font>PsiCCSD_T: <font class="keyword">public</font> PsiWavefunction {
00159     Ref&lt;PsiSCF&gt; reference_;
00160   <font class="keyword">protected</font>:
00161     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiCCSD_T.html#b0">write_input</a>(<font class="keywordtype">int</font> conv);
00162   <font class="keyword">public</font>:
00163     PsiCCSD_T(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00164     PsiCCSD_T(StateIn&amp;);
00165     ~PsiCCSD_T();
00166 
00167     <font class="keywordtype">void</font> <a class="code" href="class_sc__PsiCCSD_T.html#a3">save_data_state</a>(StateOut&amp;);
<a name="l00168"></a><a class="code" href="class_sc__PsiCCSD_T.html#a4">00168</a>     <font class="keywordtype">int</font> <a class="code" href="class_sc__PsiCCSD_T.html#a4">spin_polarized</a>()<font class="keyword"> </font>{ <font class="keywordflow">return</font> reference_-&gt;spin_polarized();};
00169     <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00170 };
00171 
00172 }
00173 
00174 <font class="preprocessor">#endif</font>
</font></div></pre><hr>
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