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https://gitlab.com/scemama/QCaml.git
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Improved documentation
This commit is contained in:
parent
fccf76180e
commit
5f3c514c79
10
Makefile
10
Makefile
@ -5,18 +5,18 @@ MAKEFLAGS += --no-builtin-rules
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.SUFFIXES:
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.SUFFIXES:
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DIRS=$(shell ls */README.org | sed "s|/README.org||g")
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DIRS=$(shell ls */README.org | sed "s|/README.org||g")
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DOCS=$(patsubst %, docs/%.html, $(DIRS))
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DOCS=$(patsubst %, docs/%.html, $(DIRS)) docs/index.html
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.PHONY: default build install uninstall test clean doc
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.PHONY: default build install uninstall test clean doc
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default: build
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default: doc build
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docs/index.html: docs/index.org
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- ./bin/build_doc.sh docs
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docs/%.html: %/README.org %/lib/*.ml %/lib/*.mli %/test/*.ml
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docs/%.html: %/*.org %/lib/*.ml %/lib/*.mli %/test/*.ml
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- echo $^
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- ./bin/tangle.sh $*
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- ./bin/tangle.sh $*
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- ./bin/build_doc.sh $*
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- ./bin/build_doc.sh $*
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- ./bin/build_doc.sh docs
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doc: $(DOCS)
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doc: $(DOCS)
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-01-01 Fri 18:06 -->
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<!-- 2021-01-01 Fri 18:35 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QCaml documentation</title>
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<title>QCaml documentation</title>
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@ -225,6 +225,37 @@
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<body>
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<body>
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<div id="content">
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<div id="content">
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<h1 class="title">QCaml documentation</h1>
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<h1 class="title">QCaml documentation</h1>
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<div id="table-of-contents">
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<ul>
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<li><a href="#org010d4f6">1. Documentation of Modules</a></li>
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</ul>
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</div>
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</div>
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<p>
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QCaml is an OCaml library for writing quantum chemistry codes.
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It is written using literate programming with org-mode.
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</p>
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<p>
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To use it interactively in the top level or in a Jupyter or org-mode
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notebook, use
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</p>
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-operator">#</span>require <span class="org-string">"qcaml.top"</span> <span class="org-tuareg-font-double-colon">;;</span>
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</pre>
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</div>
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<p>
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This loads all the sub-libraries provided with QCaml, and installs
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the pretty printers.
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</p>
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<div id="outline-container-org010d4f6" class="outline-2">
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<h2 id="org010d4f6"><span class="section-number-2">1</span> Documentation of Modules</h2>
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<div class="outline-text-2" id="text-1">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-org">- <span class="org-org-link"><a href="./ao.html">Ao</a></span>
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<pre class="src src-org">- <span class="org-org-link"><a href="./ao.html">Ao</a></span>
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- <span class="org-org-link"><a href="./common.html">Common</a></span>
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- <span class="org-org-link"><a href="./common.html">Common</a></span>
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@ -241,9 +272,11 @@
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</pre>
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</pre>
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</div>
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</div>
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
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<p class="author">Author: Anthony Scemama</p>
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<p class="author">Author: Anthony Scemama</p>
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<p class="date">Created: 2021-01-01 Fri 18:06</p>
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<p class="date">Created: 2021-01-01 Fri 18:35</p>
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<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</div>
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</body>
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</body>
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@ -1,6 +1,22 @@
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#+TITLE: QCaml documentation
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#+TITLE: QCaml documentation
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#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
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#+SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
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QCaml is an OCaml library for writing quantum chemistry codes.
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It is written using literate programming with org-mode.
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To use it interactively in the top level or in a Jupyter or org-mode
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notebook, use
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#+begin_src ocaml
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#require "qcaml.top" ;;
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#+end_src
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This loads all the sub-libraries provided with QCaml, and installs
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the pretty printers.
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* Documentation of Modules
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#+NAME: list
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#+NAME: list
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#+begin_src sh :exports results :results org
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#+begin_src sh :exports results :results org
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ls ../*/README.org \
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ls ../*/README.org \
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@ -3,7 +3,7 @@
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
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<head>
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<head>
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<!-- 2021-01-01 Fri 17:56 -->
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<!-- 2021-01-01 Fri 18:28 -->
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>Perturbation</title>
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<title>Perturbation</title>
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@ -229,31 +229,31 @@
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<h2>Table of Contents</h2>
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<h2>Table of Contents</h2>
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<div id="text-table-of-contents">
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<div id="text-table-of-contents">
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<ul>
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<ul>
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<li><a href="#orgffe8c93">1. MP2</a>
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<li><a href="#org310738f">1. MP2</a>
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<ul>
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<ul>
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<li><a href="#org0cc26b9">1.1. Type</a></li>
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<li><a href="#org791d8b4">1.1. Type</a></li>
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<li><a href="#orga1885fd">1.2. Creation</a></li>
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<li><a href="#org3d234e6">1.2. Creation</a></li>
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<li><a href="#orgb32fd6a">1.3. Access</a></li>
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<li><a href="#org6f96dbb">1.3. Access</a></li>
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<li><a href="#org881137e">1.4. Printers</a></li>
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<li><a href="#org30b589c">1.4. Printers</a></li>
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<li><a href="#org05c8b3e">1.5. Tests</a></li>
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<li><a href="#org107076b">1.5. Tests</a></li>
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</ul>
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</ul>
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</li>
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</li>
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</ul>
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</ul>
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</div>
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</div>
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</div>
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</div>
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-ocaml" id="org9a4447a"><span class="org-string">"Perturbation theory"</span>
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<pre class="src src-ocaml" id="org2a31920"><span class="org-string">"Perturbation theory"</span>
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</pre>
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</pre>
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</div>
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</div>
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<div id="outline-container-orgffe8c93" class="outline-2">
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<div id="outline-container-org310738f" class="outline-2">
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<h2 id="orgffe8c93"><span class="section-number-2">1</span> MP2</h2>
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<h2 id="org310738f"><span class="section-number-2">1</span> MP2</h2>
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<div class="outline-text-2" id="text-1">
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<div class="outline-text-2" id="text-1">
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</div>
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</div>
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<div id="outline-container-org0cc26b9" class="outline-3">
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<div id="outline-container-org791d8b4" class="outline-3">
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<h3 id="org0cc26b9"><span class="section-number-3">1.1</span> Type</h3>
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<h3 id="org791d8b4"><span class="section-number-3">1.1</span> Type</h3>
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<div class="outline-text-3" id="text-1-1">
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<div class="outline-text-3" id="text-1-1">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">type</span> <span class="org-type">t</span>
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@ -262,8 +262,8 @@
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orga1885fd" class="outline-3">
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<div id="outline-container-org3d234e6" class="outline-3">
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<h3 id="orga1885fd"><span class="section-number-3">1.2</span> Creation</h3>
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<h3 id="org3d234e6"><span class="section-number-3">1.2</span> Creation</h3>
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<div class="outline-text-3" id="text-1-2">
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<div class="outline-text-3" id="text-1-2">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">make</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-label">frozen_core</span><span class="org-tuareg-font-lock-operator">:</span><span class="org-tuareg-font-lock-module">Mo.Frozen_core.</span>t <span class="org-tuareg-font-lock-operator">-></span> <span class="org-tuareg-font-lock-module">Mo.Basis.</span>t <span class="org-tuareg-font-lock-operator">-></span> t
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@ -286,17 +286,17 @@
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</tbody>
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</tbody>
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</table>
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</table>
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<pre class="example" id="org620c2dc">
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<pre class="example" id="org7915b05">
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let mp2 =
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let mp2 =
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Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
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Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
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;;
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;;
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- : Mp2.t : <abstr>
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val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
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</pre>
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</pre>
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-orgb32fd6a" class="outline-3">
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<div id="outline-container-org6f96dbb" class="outline-3">
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<h3 id="orgb32fd6a"><span class="section-number-3">1.3</span> Access</h3>
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<h3 id="org6f96dbb"><span class="section-number-3">1.3</span> Access</h3>
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<div class="outline-text-3" id="text-1-3">
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<div class="outline-text-3" id="text-1-3">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">energy</span> <span class="org-tuareg-font-lock-operator">:</span> t <span class="org-tuareg-font-lock-operator">-></span> float
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@ -331,14 +331,14 @@ let mp2 =
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</tbody>
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</tbody>
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</table>
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</table>
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<pre class="example" id="orgb6a963d">
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<pre class="example" id="org1aeb8fb">
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</pre>
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</pre>
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org881137e" class="outline-3">
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<div id="outline-container-org30b589c" class="outline-3">
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<h3 id="org881137e"><span class="section-number-3">1.4</span> Printers</h3>
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<h3 id="org30b589c"><span class="section-number-3">1.4</span> Printers</h3>
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<div class="outline-text-3" id="text-1-4">
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<div class="outline-text-3" id="text-1-4">
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<div class="org-src-container">
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<div class="org-src-container">
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
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<pre class="src src-ocaml"><span class="org-tuareg-font-lock-governing">val</span> <span class="org-function-name">pp</span> <span class="org-tuareg-font-lock-operator">:</span> <span class="org-tuareg-font-lock-module">Format.</span>formatter <span class="org-tuareg-font-lock-operator">-></span> t <span class="org-tuareg-font-lock-operator">-></span> unit
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@ -347,14 +347,14 @@ let mp2 =
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</div>
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</div>
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</div>
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</div>
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<div id="outline-container-org05c8b3e" class="outline-3">
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<div id="outline-container-org107076b" class="outline-3">
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<h3 id="org05c8b3e"><span class="section-number-3">1.5</span> Tests</h3>
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<h3 id="org107076b"><span class="section-number-3">1.5</span> Tests</h3>
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</div>
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</div>
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</div>
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</div>
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</div>
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</div>
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<div id="postamble" class="status">
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<div id="postamble" class="status">
|
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<p class="author">Author: Anthony Scemama</p>
|
<p class="author">Author: Anthony Scemama</p>
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<p class="date">Created: 2021-01-01 Fri 17:56</p>
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<p class="date">Created: 2021-01-01 Fri 18:28</p>
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||||||
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
|
<p class="validation"><a href="https://validator.w3.org/check?uri=referer">Validate</a></p>
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||||||
</div>
|
</div>
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</body>
|
</body>
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@ -12,9 +12,9 @@ type t = {
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*
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*
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* #+begin_example
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* #+begin_example
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* let mp2 =
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* let mp2 =
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* Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
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* Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
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* ;;
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* ;;
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* - : Mp2.t : <abstr>
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* val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
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* #+end_example *)
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* #+end_example *)
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@ -38,9 +38,9 @@ val make : frozen_core:Mo.Frozen_core.t -> Mo.Basis.t -> t
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#+begin_example
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#+begin_example
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let mp2 =
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let mp2 =
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Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small molecule)) mo_basis
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Perturbation.Mp2.make ~frozen_core:(Mo.Frozen_core.(make Small nuclei)) mo_basis
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;;
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;;
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- : Mp2.t : <abstr>
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val mp2 : Perturbation.Mp2.t = E(MP2)=-0.185523
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#+end_example
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#+end_example
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#+begin_src ocaml :tangle (eval ml) :exports none
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#+begin_src ocaml :tangle (eval ml) :exports none
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@ -127,7 +127,6 @@ let mo_basis t = t.mo_basis
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let frozen_core t = t.frozen_core
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let frozen_core t = t.frozen_core
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#+end_src
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#+end_src
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** Printers
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** Printers
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#+begin_src ocaml :tangle (eval mli)
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#+begin_src ocaml :tangle (eval mli)
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||||||
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Reference in New Issue
Block a user