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dev/.documenter-siteinfo.json

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-{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2024-07-09T09:08:54","documenter_version":"1.5.0"}}
+{"documenter":{"julia_version":"1.9.4","generation_timestamp":"2024-07-12T07:22:51","documenter_version":"1.5.0"}}

dev/dfhf/index.html

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              "mpfit"=>"cc-pvdz-mpfit")
 
 # Compute DF-HF
-@dfhf</code></pre><p>This code defines a water molecule, computes DF-HF using the cc-pVDZ basis set, and calculates the DF-HF energy.</p><h2 id="Exported-functions-and-types"><a class="docs-heading-anchor" href="#Exported-functions-and-types">Exported functions and types</a><a id="Exported-functions-and-types-1"></a><a class="docs-heading-anchor-permalink" href="#Exported-functions-and-types" title="Permalink"></a></h2><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="ElemCo.DFHF.dfhf-Tuple{ElemCo.ECInfos.ECInfo}" href="#ElemCo.DFHF.dfhf-Tuple{ElemCo.ECInfos.ECInfo}"><code>ElemCo.DFHF.dfhf</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dfhf(EC::ECInfo)</code></pre><p>Perform closed-shell DF-HF calculation.   Returns the energy as the <code>HF</code> key in <code>OutDict</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/fkfest/ElemCo.jl/blob/7eb4aa527056012840df601a34c22cf14b2c5385/src/scf/dfhf.jl#L18-L23">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="ElemCo.DFHF.dfuhf-Tuple{ElemCo.ECInfos.ECInfo}" href="#ElemCo.DFHF.dfuhf-Tuple{ElemCo.ECInfos.ECInfo}"><code>ElemCo.DFHF.dfuhf</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dfuhf(EC::ECInfo)</code></pre><p>Perform DF-UHF calculation.   Returns the energy as the <code>UHF</code> and <code>HF</code> keys in <code>OutDict</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/fkfest/ElemCo.jl/blob/7eb4aa527056012840df601a34c22cf14b2c5385/src/scf/dfhf.jl#L95-L100">source</a></section></article><h2 id="Internal-functions"><a class="docs-heading-anchor" href="#Internal-functions">Internal functions</a><a id="Internal-functions-1"></a><a class="docs-heading-anchor-permalink" href="#Internal-functions" title="Permalink"></a></h2></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../dfdump/">« Generation of integrals using density fitting</a><a class="docs-footer-nextpage" href="../dfmcscf/">MCSCF program »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Tuesday 9 July 2024 09:08">Tuesday 9 July 2024</span>. Using Julia version 1.9.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+@dfhf</code></pre><p>This code defines a water molecule, computes DF-HF using the cc-pVDZ basis set, and calculates the DF-HF energy.</p><h2 id="Exported-functions-and-types"><a class="docs-heading-anchor" href="#Exported-functions-and-types">Exported functions and types</a><a id="Exported-functions-and-types-1"></a><a class="docs-heading-anchor-permalink" href="#Exported-functions-and-types" title="Permalink"></a></h2><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="ElemCo.DFHF.dfhf-Tuple{ElemCo.ECInfos.ECInfo}" href="#ElemCo.DFHF.dfhf-Tuple{ElemCo.ECInfos.ECInfo}"><code>ElemCo.DFHF.dfhf</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dfhf(EC::ECInfo)</code></pre><p>Perform closed-shell DF-HF calculation.   Returns the energy as the <code>HF</code> key in <code>OutDict</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/fkfest/ElemCo.jl/blob/21e35669010714195bc44723fb04d90744464e84/src/scf/dfhf.jl#L18-L23">source</a></section></article><article class="docstring"><header><a class="docstring-article-toggle-button fa-solid fa-chevron-down" href="javascript:;" title="Collapse docstring"></a><a class="docstring-binding" id="ElemCo.DFHF.dfuhf-Tuple{ElemCo.ECInfos.ECInfo}" href="#ElemCo.DFHF.dfuhf-Tuple{ElemCo.ECInfos.ECInfo}"><code>ElemCo.DFHF.dfuhf</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dfuhf(EC::ECInfo)</code></pre><p>Perform DF-UHF calculation.   Returns the energy as the <code>UHF</code> and <code>HF</code> keys in <code>OutDict</code>.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/fkfest/ElemCo.jl/blob/21e35669010714195bc44723fb04d90744464e84/src/scf/dfhf.jl#L95-L100">source</a></section></article><h2 id="Internal-functions"><a class="docs-heading-anchor" href="#Internal-functions">Internal functions</a><a id="Internal-functions-1"></a><a class="docs-heading-anchor-permalink" href="#Internal-functions" title="Permalink"></a></h2></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../dfdump/">« Generation of integrals using density fitting</a><a class="docs-footer-nextpage" href="../dfmcscf/">MCSCF program »</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="auto">Automatic (OS)</option><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option><option value="catppuccin-latte">catppuccin-latte</option><option value="catppuccin-frappe">catppuccin-frappe</option><option value="catppuccin-macchiato">catppuccin-macchiato</option><option value="catppuccin-mocha">catppuccin-mocha</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 1.5.0 on <span class="colophon-date" title="Friday 12 July 2024 07:22">Friday 12 July 2024</span>. Using Julia version 1.9.4.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>