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docs/_build/html/_modules/tcutility/results/adf.html

@@ -255,9 +255,10 @@
                 <article class="bd-article">
 
   <h1>Source code for tcutility.results.adf</h1><div class="highlight"><pre>
-<span></span><span class="kn">from</span> <span class="nn">tcutility.results</span> <span class="kn">import</span> <span class="n">cache</span><span class="p">,</span> <span class="n">Result</span>
+<span></span><span class="kn">from</span> <span class="nn">typing</span> <span class="kn">import</span> <span class="n">List</span>
+
 <span class="kn">from</span> <span class="nn">tcutility</span> <span class="kn">import</span> <span class="n">constants</span><span class="p">,</span> <span class="n">ensure_list</span>
-<span class="kn">from</span> <span class="nn">typing</span> <span class="kn">import</span> <span class="n">List</span>
+<span class="kn">from</span> <span class="nn">tcutility.results</span> <span class="kn">import</span> <span class="n">Result</span><span class="p">,</span> <span class="n">cache</span>
 
 
 <div class="viewcode-block" id="get_calc_settings">
@@ -341,6 +342,7 @@ <h1>Source code for tcutility.results.adf</h1><div class="highlight"><pre>
 <span class="sd">            - **energy.dispersion (float)** – total dispersion energy (|kcal/mol|).</span>
 <span class="sd">            - **energy.gibbs (float)** – Gibb&#39;s free energy (|kcal/mol|). Only populated if vibrational modes were calculated.</span>
 <span class="sd">            - **energy.enthalpy (float)** – enthalpy (|kcal/mol|). Only populated if vibrational modes were calculated.</span>
+<span class="sd">            - **energy.nuclear_internal (float)** – nuclear internal energy (|kcal/mol|). Only populated if vibrational modes were calculated.</span>
 <span class="sd">            - **vibrations.number_of_modes (int)** – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.</span>
 <span class="sd">            - **vibrations.number_of_imaginary_modes (int)** – number of imaginary vibrational modes for this molecule.</span>
 <span class="sd">            - **vibrations.frequencies (float)** – vibrational frequencies associated with the vibrational modes, sorted from low to high (|cm-1|).</span>
@@ -386,6 +388,7 @@ <h1>Source code for tcutility.results.adf</h1><div class="highlight"><pre>
     <span class="k">if</span> <span class="p">(</span><span class="s2">&quot;Thermodynamics&quot;</span><span class="p">,</span> <span class="s2">&quot;Gibbs free Energy&quot;</span><span class="p">)</span> <span class="ow">in</span> <span class="n">reader_adf</span><span class="p">:</span>
         <span class="n">ret</span><span class="o">.</span><span class="n">energy</span><span class="o">.</span><span class="n">gibbs</span> <span class="o">=</span> <span class="n">reader_adf</span><span class="o">.</span><span class="n">read</span><span class="p">(</span><span class="s2">&quot;Thermodynamics&quot;</span><span class="p">,</span> <span class="s2">&quot;Gibbs free Energy&quot;</span><span class="p">)</span> <span class="o">*</span> <span class="n">constants</span><span class="o">.</span><span class="n">HA2KCALMOL</span>
         <span class="n">ret</span><span class="o">.</span><span class="n">energy</span><span class="o">.</span><span class="n">enthalpy</span> <span class="o">=</span> <span class="n">reader_adf</span><span class="o">.</span><span class="n">read</span><span class="p">(</span><span class="s2">&quot;Thermodynamics&quot;</span><span class="p">,</span> <span class="s2">&quot;Enthalpy&quot;</span><span class="p">)</span> <span class="o">*</span> <span class="n">constants</span><span class="o">.</span><span class="n">HA2KCALMOL</span>
+        <span class="n">ret</span><span class="o">.</span><span class="n">energy</span><span class="o">.</span><span class="n">nuclear_internal</span> <span class="o">=</span> <span class="n">reader_adf</span><span class="o">.</span><span class="n">read</span><span class="p">(</span><span class="s2">&quot;Thermodynamics&quot;</span><span class="p">,</span> <span class="s2">&quot;Internal Energy total&quot;</span><span class="p">)</span> <span class="o">*</span> <span class="n">constants</span><span class="o">.</span><span class="n">HA2KCALMOL</span>
 
     <span class="c1"># vibrational information</span>
     <span class="k">if</span> <span class="p">(</span><span class="s2">&quot;Vibrations&quot;</span><span class="p">,</span> <span class="s2">&quot;nNormalModes&quot;</span><span class="p">)</span> <span class="ow">in</span> <span class="n">reader_adf</span><span class="p">:</span>

docs/_build/html/tcutility.results.html

@@ -575,6 +575,7 @@ <h1>tcutility.results package<a class="headerlink" href="#tcutility-results-pack
 <li><p><strong>energy.dispersion (float)</strong> – total dispersion energy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>).</p></li>
 <li><p><strong>energy.gibbs (float)</strong> – Gibb’s free energy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>). Only populated if vibrational modes were calculated.</p></li>
 <li><p><strong>energy.enthalpy (float)</strong> – enthalpy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>). Only populated if vibrational modes were calculated.</p></li>
+<li><p><strong>energy.nuclear_internal (float)</strong> – nuclear internal energy (<span class="math notranslate nohighlight">\(\text{kcal mol}^-1\)</span>). Only populated if vibrational modes were calculated.</p></li>
 <li><p><strong>vibrations.number_of_modes (int)</strong> – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms.</p></li>
 <li><p><strong>vibrations.number_of_imaginary_modes (int)</strong> – number of imaginary vibrational modes for this molecule.</p></li>
 <li><p><strong>vibrations.frequencies (float)</strong> – vibrational frequencies associated with the vibrational modes, sorted from low to high (<span class="math notranslate nohighlight">\(\text{cm}^-1\)</span>).</p></li>