build based on aff98c8

dev/api/convention/index.html

@@ -17,4 +17,4 @@
 julia> header
 &quot;Created on  9Sep2022 at 16:41: 5&quot;</code></pre></li></ul><p>Note that usually the high-level function directly returns the quantities, e.g., a single <code>A</code> to avoid the user unpacking return values; however, often the low-level functions return a <code>NamedTuple</code> of all the quantities, for the sake of clarity.</p><pre><code class="language-julia-repl hljs">julia&gt; amn = read_amn(&quot;si2.amn&quot;, WannierIO.FortranText())
 julia&gt; typeof(amn)
-NamedTuple{(:A, :header), Tuple{Vector{Matrix{ComplexF64}}, SubString{String}}}</code></pre><p>Of course, when using low-level functions you can also directly access the quantity without unpacking by</p><pre><code class="language-julia-repl hljs">julia&gt; A = read_amn(&quot;si2.amn&quot;, WannierIO.FortranText()).A</code></pre><p>When writing files, the user can specify whether to write in text or binary by a keyword argument <code>binary</code> of the high-level function</p><pre><code class="language-julia-repl hljs">julia&gt; write_amn(&quot;si2.amn&quot;, A; binary=true)</code></pre><p>The <code>binary</code> keyword argument avoids the user specifying the file type when calling the low-level functions, e.g.,</p><pre><code class="language-julia-repl hljs">julia&gt; write_amn(&quot;si2.amn&quot;, A, WannierIO.FortranBinaryStream())</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../../">« Home</a><a class="docs-footer-nextpage" href="../util/">Utilities »</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="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.25 on <span class="colophon-date" title="Sunday 24 March 2024 14:14">Sunday 24 March 2024</span>. Using Julia version 1.10.2.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+NamedTuple{(:A, :header), Tuple{Vector{Matrix{ComplexF64}}, SubString{String}}}</code></pre><p>Of course, when using low-level functions you can also directly access the quantity without unpacking by</p><pre><code class="language-julia-repl hljs">julia&gt; A = read_amn(&quot;si2.amn&quot;, WannierIO.FortranText()).A</code></pre><p>When writing files, the user can specify whether to write in text or binary by a keyword argument <code>binary</code> of the high-level function</p><pre><code class="language-julia-repl hljs">julia&gt; write_amn(&quot;si2.amn&quot;, A; binary=true)</code></pre><p>The <code>binary</code> keyword argument avoids the user specifying the file type when calling the low-level functions, e.g.,</p><pre><code class="language-julia-repl hljs">julia&gt; write_amn(&quot;si2.amn&quot;, A, WannierIO.FortranBinaryStream())</code></pre></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../../">« Home</a><a class="docs-footer-nextpage" href="../util/">Utilities »</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="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.25 on <span class="colophon-date" title="Thursday 6 June 2024 18:49">Thursday 6 June 2024</span>. Using Julia version 1.10.3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>

dev/api/qe/index.html

@@ -1,11 +1,11 @@
 <!DOCTYPE html>
 <html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Quantum ESPRESSO · WannierIO.jl</title><script data-outdated-warner src="../../assets/warner.js"></script><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.045/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.13.24/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL="../.."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="../../assets/documenter.js"></script><script src="../../siteinfo.js"></script><script src="../../../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../../assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../../assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="../../assets/themeswap.js"></script></head><body><div id="documenter"><nav class="docs-sidebar"><div class="docs-package-name"><span class="docs-autofit"><a href="../../">WannierIO.jl</a></span></div><form class="docs-search" action="../../search/"><input class="docs-search-query" id="documenter-search-query" name="q" type="text" placeholder="Search docs"/></form><ul class="docs-menu"><li><a class="tocitem" href="../../">Home</a></li><li><span class="tocitem">API</span><ul><li><a class="tocitem" href="../convention/">Convention</a></li><li><a class="tocitem" href="../util/">Utilities</a></li><li><a class="tocitem" href="../w90/">Wannier90</a></li><li><a class="tocitem" href="../volumetric/">Volumetric data</a></li><li class="is-active"><a class="tocitem" href>Quantum ESPRESSO</a></li><li><a class="tocitem" href="../epw/">EPW</a></li><li><a class="tocitem" href="../">Index</a></li></ul></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><nav class="breadcrumb"><ul class="is-hidden-mobile"><li><a class="is-disabled">API</a></li><li class="is-active"><a href>Quantum ESPRESSO</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Quantum ESPRESSO</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/main/docs/src/api/qe.md" title="Edit on GitHub"><span class="docs-icon fab"></span><span class="docs-label is-hidden-touch">Edit on GitHub</span></a><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article class="content" id="documenter-page"><h1 id="Quantum-ESPRESSO-files"><a class="docs-heading-anchor" href="#Quantum-ESPRESSO-files">Quantum ESPRESSO files</a><a id="Quantum-ESPRESSO-files-1"></a><a class="docs-heading-anchor-permalink" href="#Quantum-ESPRESSO-files" title="Permalink"></a></h1><article class="docstring"><header><a class="docstring-binding" id="WannierIO.guess_kpath-Tuple{AbstractVector{&lt;:AbstractVector}}" href="#WannierIO.guess_kpath-Tuple{AbstractVector{&lt;:AbstractVector}}"><code>WannierIO.guess_kpath</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">guess_kpath(kpoints; atol)
-</code></pre><p>Guess high symmetry points from kpoint coordinates.</p><p>If there is angle between two consecutive kpoints, then it is labeled as a high-symmetry point.</p><p><strong>Arguments</strong></p><ul><li><code>kpoints</code>: Vector of <code>Vector</code> or <code>Vec3</code>, in Cartesian coordinates</li></ul><p><strong>Keyword Arguments</strong></p><ul><li><code>atol</code>: Absolute tolerance for checking cross product of two vectors</li></ul><p><strong>Returns</strong></p><ul><li><code>symm_point_indices</code>: Vector of indices of high-symmetry points</li><li><code>symm_point_labels</code>: Vector of labels of high-symmetry points, for the moment it is empty</li></ul></div><a class="docs-sourcelink" target="_blank" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/f3bee382c3c99743c43e1f56c17d366173e95dd8/src/qe/band.jl#L61-L79">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="WannierIO.read_qe_band-Tuple{AbstractString}" href="#WannierIO.read_qe_band-Tuple{AbstractString}"><code>WannierIO.read_qe_band</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">read_qe_band(filename)
+</code></pre><p>Guess high symmetry points from kpoint coordinates.</p><p>If there is angle between two consecutive kpoints, then it is labeled as a high-symmetry point.</p><p><strong>Arguments</strong></p><ul><li><code>kpoints</code>: Vector of <code>Vector</code> or <code>Vec3</code>, in Cartesian coordinates</li></ul><p><strong>Keyword Arguments</strong></p><ul><li><code>atol</code>: Absolute tolerance for checking cross product of two vectors</li></ul><p><strong>Returns</strong></p><ul><li><code>symm_point_indices</code>: Vector of indices of high-symmetry points</li><li><code>symm_point_labels</code>: Vector of labels of high-symmetry points, for the moment it is empty</li></ul></div><a class="docs-sourcelink" target="_blank" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/aff98c89094f6c6a15a3f8231c740ffe7f259be0/src/qe/band.jl#L61-L79">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="WannierIO.read_qe_band-Tuple{AbstractString}" href="#WannierIO.read_qe_band-Tuple{AbstractString}"><code>WannierIO.read_qe_band</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">read_qe_band(filename)
 </code></pre><p>Read Quantum ESPRESSO <code>bands.x</code> output data file.</p><p>The data file has format</p><pre><code class="nohighlight hljs"> &amp;plot nbnd=  20, nks=   380 /
            -0.500000  0.500000  0.500000
    -3.320   -0.666    5.173    5.173    7.994    9.725    9.725   14.147   16.993   16.993
    17.841   17.841   17.902   19.666   25.961   26.563   28.186   28.186   28.368   28.368
            -0.495000  0.495000  0.495000
    -3.322   -0.664    5.173    5.173    7.994    9.725    9.725   14.148   16.980   16.980
-...</code></pre></div><a class="docs-sourcelink" target="_blank" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/f3bee382c3c99743c43e1f56c17d366173e95dd8/src/qe/band.jl#L3-L18">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="WannierIO.read_qe_xml-Tuple{AbstractString}" href="#WannierIO.read_qe_xml-Tuple{AbstractString}"><code>WannierIO.read_qe_xml</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">read_qe_xml(filename)
-</code></pre><p>Read atomic structure and band structure from QE&#39;s XML output.</p><p><strong>Return</strong></p><ul><li><code>lattice</code>: <code>3 * 3</code>, Å, each column is a lattice vector</li><li><code>atom_positions</code>: length-<code>n_atoms</code> vector, each element is a fractional position</li><li><code>atom_labels</code>: length-<code>n_atoms</code> vector, each element is the label of the corresponding atom</li><li><code>recip_lattice</code>: <code>3 * 3</code>, Å⁻¹, each column is a reciprocal lattice vector</li><li><code>kpoints</code>: length-<code>n_kpts</code> vector, each element is a fractional kpoint</li><li><code>fermi_energy</code>: eV</li><li><code>alat</code>: the <code>alat</code> of QE in Å</li><li><code>eigenvalues</code>: length-<code>n_kpts</code> vector, each element is a length-<code>n_bands</code> vector of   eigenvalue in eV. For spin-polarized but without SOC calculations,   return two arries of <code>eigenvalues_up</code> and <code>eigenvalues_dn</code> for the two spin channels.</li></ul></div><a class="docs-sourcelink" target="_blank" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/f3bee382c3c99743c43e1f56c17d366173e95dd8/src/qe/xml.jl#L3-L19">source</a></section></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../volumetric/">« Volumetric data</a><a class="docs-footer-nextpage" href="../epw/">EPW »</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="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.25 on <span class="colophon-date" title="Sunday 24 March 2024 14:14">Sunday 24 March 2024</span>. Using Julia version 1.10.2.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>
+...</code></pre></div><a class="docs-sourcelink" target="_blank" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/aff98c89094f6c6a15a3f8231c740ffe7f259be0/src/qe/band.jl#L3-L18">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="WannierIO.read_qe_xml-Tuple{AbstractString}" href="#WannierIO.read_qe_xml-Tuple{AbstractString}"><code>WannierIO.read_qe_xml</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">read_qe_xml(filename)
+</code></pre><p>Read atomic structure and band structure from QE&#39;s XML output.</p><p><strong>Return</strong></p><ul><li><code>lattice</code>: <code>3 * 3</code>, Å, each column is a lattice vector</li><li><code>atom_positions</code>: length-<code>n_atoms</code> vector, each element is a fractional position</li><li><code>atom_labels</code>: length-<code>n_atoms</code> vector, each element is the label of the corresponding atom</li><li><code>recip_lattice</code>: <code>3 * 3</code>, Å⁻¹, each column is a reciprocal lattice vector</li><li><code>kpoints</code>: length-<code>n_kpts</code> vector, each element is a fractional kpoint</li><li><code>fermi_energy</code>: eV</li><li><code>alat</code>: the <code>alat</code> of QE in Å</li><li><code>eigenvalues</code>: length-<code>n_kpts</code> vector, each element is a length-<code>n_bands</code> vector of   eigenvalue in eV. For spin-polarized but without SOC calculations,   return two arries of <code>eigenvalues_up</code> and <code>eigenvalues_dn</code> for the two spin channels.</li></ul></div><a class="docs-sourcelink" target="_blank" href="https://github.com/qiaojunfeng/WannierIO.jl/blob/aff98c89094f6c6a15a3f8231c740ffe7f259be0/src/qe/xml.jl#L3-L19">source</a></section></article></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../volumetric/">« Volumetric data</a><a class="docs-footer-nextpage" href="../epw/">EPW »</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="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> version 0.27.25 on <span class="colophon-date" title="Thursday 6 June 2024 18:49">Thursday 6 June 2024</span>. Using Julia version 1.10.3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>