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<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · QCBase.jl</title><script data-outdated-warner src="assets/warner.js"></script><link rel="canonical" href="https://nmayhall-vt.github.io/QCBase.jl/"/><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>QCBase.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 class="is-active"><a class="tocitem" href>Home</a></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 class="is-active"><a href>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/nmayhall-vt/QCBase.jl/blob/main/docs/src/index.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="QCBase"><a class="docs-heading-anchor" href="#QCBase">QCBase</a><a id="QCBase-1"></a><a class="docs-heading-anchor-permalink" href="#QCBase" title="Permalink"></a></h1><p>Documentation for <a href="https://github.com/nmayhall-vt/QCBase.jl">QCBase</a>.</p><ul><li><a href="#QCBase.Atom"><code>QCBase.Atom</code></a></li><li><a href="#QCBase.MOCluster"><code>QCBase.MOCluster</code></a></li><li><a href="#QCBase.Molecule"><code>QCBase.Molecule</code></a></li><li><a href="#Base.length-Tuple{MOCluster}"><code>Base.length</code></a></li><li><a href="#QCBase.dim_tot-Tuple{MOCluster}"><code>QCBase.dim_tot</code></a></li><li><a href="#QCBase.dim_tot-Tuple{MOCluster, Any, Any}"><code>QCBase.dim_tot</code></a></li><li><a href="#QCBase.possible_focksectors-Tuple{MOCluster}"><code>QCBase.possible_focksectors</code></a></li></ul><article class="docstring"><header><a class="docstring-binding" id="QCBase.Atom" href="#QCBase.Atom"><code>QCBase.Atom</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">id::Integer #index of atom in the molecule | ||
<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · QCBase.jl</title><script data-outdated-warner src="assets/warner.js"></script><link rel="canonical" href="https://nmayhall-vt.github.io/QCBase.jl/"/><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>QCBase.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 class="is-active"><a class="tocitem" href>Home</a></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 class="is-active"><a href>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/nmayhall-vt/QCBase.jl/blob/main/docs/src/index.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="QCBase"><a class="docs-heading-anchor" href="#QCBase">QCBase</a><a id="QCBase-1"></a><a class="docs-heading-anchor-permalink" href="#QCBase" title="Permalink"></a></h1><p>Documentation for <a href="https://github.com/nmayhall-vt/QCBase.jl">QCBase</a>.</p><ul><li><a href="#QCBase.Atom"><code>QCBase.Atom</code></a></li><li><a href="#QCBase.MOCluster"><code>QCBase.MOCluster</code></a></li><li><a href="#QCBase.Molecule"><code>QCBase.Molecule</code></a></li><li><a href="#Base.length-Tuple{MOCluster}"><code>Base.length</code></a></li><li><a href="#QCBase.dim_tot-Tuple{MOCluster, Any, Any}"><code>QCBase.dim_tot</code></a></li><li><a href="#QCBase.dim_tot-Tuple{MOCluster}"><code>QCBase.dim_tot</code></a></li><li><a href="#QCBase.possible_focksectors-Tuple{MOCluster}"><code>QCBase.possible_focksectors</code></a></li></ul><article class="docstring"><header><a class="docstring-binding" id="QCBase.Atom" href="#QCBase.Atom"><code>QCBase.Atom</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">id::Integer #index of atom in the molecule | ||
symbol::String #Atomic ID (E.g. H, He, ...) | ||
xyz::Array{Float64,1} #list of XYZ coordinates</code></pre><p>Simply an Atom</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_Atom.jl#L1-L7">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.MOCluster" href="#QCBase.MOCluster"><code>QCBase.MOCluster</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">idx::Int16 | ||
orb_list::Vector{Int16}</code></pre></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_MOCluster.jl#L3-L6">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.Molecule" href="#QCBase.Molecule"><code>QCBase.Molecule</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">charge::Integer #overall charge on molecule | ||
xyz::Array{Float64,1} #list of XYZ coordinates</code></pre><p>Simply an Atom</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_Atom.jl#L1-L7">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.MOCluster" href="#QCBase.MOCluster"><code>QCBase.MOCluster</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">idx::Int16 | ||
orb_list::Vector{Int16}</code></pre></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_MOCluster.jl#L3-L6">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.Molecule" href="#QCBase.Molecule"><code>QCBase.Molecule</code></a> — <span class="docstring-category">Type</span></header><section><div><pre><code class="language-julia hljs">charge::Integer #overall charge on molecule | ||
multiplicity::Integer #2S+1 | ||
atoms::Vector{Atom} #Vector of `Atoms` | ||
basis::String #Basis set</code></pre><p>Molecule essentially as a Vector of atoms, number of electrons and basis set</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_Molecule.jl#L1-L7">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="Base.length-Tuple{MOCluster}" href="#Base.length-Tuple{MOCluster}"><code>Base.length</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">length(c::MOCluster)</code></pre><p>Return number of orbitals in <code>MOCluster</code></p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_MOCluster.jl#L18-L22">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.dim_tot-Tuple{MOCluster, Any, Any}" href="#QCBase.dim_tot-Tuple{MOCluster, Any, Any}"><code>QCBase.dim_tot</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dim_tot(c::MOCluster, na, nb)</code></pre><p>Return dimension of hilbert space spanned by number of orbitals in <code>MOCluster</code> with <code>na</code> and <code>nb</code> number of alpha/beta electrons.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_MOCluster.jl#L35-L40">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.dim_tot-Tuple{MOCluster}" href="#QCBase.dim_tot-Tuple{MOCluster}"><code>QCBase.dim_tot</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dim_tot(c::MOCluster)</code></pre><p>Return dimension of hilbert space spanned by number of orbitals in <code>MOCluster</code>. This is all sectors</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_MOCluster.jl#L26-L31">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.possible_focksectors-Tuple{MOCluster}" href="#QCBase.possible_focksectors-Tuple{MOCluster}"><code>QCBase.possible_focksectors</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">possible_focksectors(c::MOCluster, delta_elec=nothing)</code></pre><p>Get list of possible fock spaces accessible to the MOCluster</p><ul><li><code>delta_elec::Vector{Int}</code>: (nα, nβ, Δ) restricts fock spaces to: (nα,nβ) ± Δ electron transitions</li></ul></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/49f96de263a49952220dcbb2041202d484de52f0/src/type_MOCluster.jl#L68-L74">source</a></section></article></article><nav class="docs-footer"><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 0.27.23 on <span class="colophon-date" title="Thursday 2 March 2023 19:41">Thursday 2 March 2023</span>. Using Julia version 1.8.5.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html> | ||
basis::String #Basis set</code></pre><p>Molecule essentially as a Vector of atoms, number of electrons and basis set</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_Molecule.jl#L1-L7">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="Base.length-Tuple{MOCluster}" href="#Base.length-Tuple{MOCluster}"><code>Base.length</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">length(c::MOCluster)</code></pre><p>Return number of orbitals in <code>MOCluster</code></p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_MOCluster.jl#L18-L22">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.dim_tot-Tuple{MOCluster, Any, Any}" href="#QCBase.dim_tot-Tuple{MOCluster, Any, Any}"><code>QCBase.dim_tot</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dim_tot(c::MOCluster, na, nb)</code></pre><p>Return dimension of hilbert space spanned by number of orbitals in <code>MOCluster</code> with <code>na</code> and <code>nb</code> number of alpha/beta electrons.</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_MOCluster.jl#L35-L40">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.dim_tot-Tuple{MOCluster}" href="#QCBase.dim_tot-Tuple{MOCluster}"><code>QCBase.dim_tot</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">dim_tot(c::MOCluster)</code></pre><p>Return dimension of hilbert space spanned by number of orbitals in <code>MOCluster</code>. This is all sectors</p></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_MOCluster.jl#L26-L31">source</a></section></article><article class="docstring"><header><a class="docstring-binding" id="QCBase.possible_focksectors-Tuple{MOCluster}" href="#QCBase.possible_focksectors-Tuple{MOCluster}"><code>QCBase.possible_focksectors</code></a> — <span class="docstring-category">Method</span></header><section><div><pre><code class="language-julia hljs">possible_focksectors(c::MOCluster, delta_elec=nothing)</code></pre><p>Get list of possible fock spaces accessible to the MOCluster</p><ul><li><code>delta_elec::Vector{Int}</code>: (nα, nβ, Δ) restricts fock spaces to: (nα,nβ) ± Δ electron transitions</li></ul></div><a class="docs-sourcelink" target="_blank" href="https://github.com/nmayhall-vt/QCBase.jl/blob/20a887ba2de3a7f00d9ba0c3ae5243195325c176/src/type_MOCluster.jl#L68-L74">source</a></section></article></article><nav class="docs-footer"><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 0.27.23 on <span class="colophon-date" title="Wednesday 13 September 2023 20:53">Wednesday 13 September 2023</span>. Using Julia version 1.9.3.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html> |
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