2021-12-17 17:14:30 +01:00
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<?xml version="1.0" encoding="utf-8"?>
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<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
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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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<head>
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2022-10-07 14:58:31 +02:00
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<!-- 2022-10-07 Fri 12:58 -->
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2021-12-17 17:14:30 +01:00
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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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<title>Examples</title>
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<meta name="generator" content="Org mode" />
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<meta name="author" content="TREX-CoE" />
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<style type="text/css">
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<!--/*--><![CDATA[/*><!--*/
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.title { text-align: center;
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margin-bottom: .2em; }
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.subtitle { text-align: center;
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font-size: medium;
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font-weight: bold;
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margin-top:0; }
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.todo { font-family: monospace; color: red; }
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.done { font-family: monospace; color: green; }
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.priority { font-family: monospace; color: orange; }
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.tag { background-color: #eee; font-family: monospace;
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padding: 2px; font-size: 80%; font-weight: normal; }
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.timestamp { color: #bebebe; }
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.timestamp-kwd { color: #5f9ea0; }
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.org-right { margin-left: auto; margin-right: 0px; text-align: right; }
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.org-left { margin-left: 0px; margin-right: auto; text-align: left; }
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.org-center { margin-left: auto; margin-right: auto; text-align: center; }
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.underline { text-decoration: underline; }
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#postamble p, #preamble p { font-size: 90%; margin: .2em; }
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p.verse { margin-left: 3%; }
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pre {
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border: 1px solid #ccc;
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box-shadow: 3px 3px 3px #eee;
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padding: 8pt;
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font-family: monospace;
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overflow: auto;
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margin: 1.2em;
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}
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pre.src {
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position: relative;
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overflow: visible;
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padding-top: 1.2em;
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}
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pre.src:before {
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display: none;
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position: absolute;
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background-color: white;
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top: -10px;
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right: 10px;
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padding: 3px;
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border: 1px solid black;
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}
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pre.src:hover:before { display: inline;}
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/* Languages per Org manual */
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pre.src-asymptote:before { content: 'Asymptote'; }
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pre.src-awk:before { content: 'Awk'; }
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pre.src-C:before { content: 'C'; }
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/* pre.src-C++ doesn't work in CSS */
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pre.src-clojure:before { content: 'Clojure'; }
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pre.src-css:before { content: 'CSS'; }
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pre.src-D:before { content: 'D'; }
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pre.src-ditaa:before { content: 'ditaa'; }
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pre.src-dot:before { content: 'Graphviz'; }
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pre.src-calc:before { content: 'Emacs Calc'; }
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pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
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pre.src-fortran:before { content: 'Fortran'; }
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pre.src-gnuplot:before { content: 'gnuplot'; }
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pre.src-haskell:before { content: 'Haskell'; }
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pre.src-hledger:before { content: 'hledger'; }
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pre.src-java:before { content: 'Java'; }
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pre.src-js:before { content: 'Javascript'; }
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pre.src-latex:before { content: 'LaTeX'; }
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pre.src-ledger:before { content: 'Ledger'; }
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pre.src-lisp:before { content: 'Lisp'; }
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pre.src-lilypond:before { content: 'Lilypond'; }
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pre.src-lua:before { content: 'Lua'; }
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pre.src-matlab:before { content: 'MATLAB'; }
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pre.src-mscgen:before { content: 'Mscgen'; }
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pre.src-ocaml:before { content: 'Objective Caml'; }
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pre.src-octave:before { content: 'Octave'; }
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pre.src-org:before { content: 'Org mode'; }
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pre.src-oz:before { content: 'OZ'; }
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pre.src-plantuml:before { content: 'Plantuml'; }
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pre.src-processing:before { content: 'Processing.js'; }
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pre.src-python:before { content: 'Python'; }
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pre.src-R:before { content: 'R'; }
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pre.src-ruby:before { content: 'Ruby'; }
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pre.src-sass:before { content: 'Sass'; }
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pre.src-scheme:before { content: 'Scheme'; }
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pre.src-screen:before { content: 'Gnu Screen'; }
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pre.src-sed:before { content: 'Sed'; }
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pre.src-sh:before { content: 'shell'; }
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pre.src-sql:before { content: 'SQL'; }
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pre.src-sqlite:before { content: 'SQLite'; }
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/* additional languages in org.el's org-babel-load-languages alist */
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pre.src-forth:before { content: 'Forth'; }
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pre.src-io:before { content: 'IO'; }
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pre.src-J:before { content: 'J'; }
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pre.src-makefile:before { content: 'Makefile'; }
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pre.src-maxima:before { content: 'Maxima'; }
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pre.src-perl:before { content: 'Perl'; }
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pre.src-picolisp:before { content: 'Pico Lisp'; }
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pre.src-scala:before { content: 'Scala'; }
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pre.src-shell:before { content: 'Shell Script'; }
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pre.src-ebnf2ps:before { content: 'ebfn2ps'; }
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/* additional language identifiers per "defun org-babel-execute"
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in ob-*.el */
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pre.src-cpp:before { content: 'C++'; }
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pre.src-abc:before { content: 'ABC'; }
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pre.src-coq:before { content: 'Coq'; }
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pre.src-groovy:before { content: 'Groovy'; }
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/* additional language identifiers from org-babel-shell-names in
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ob-shell.el: ob-shell is the only babel language using a lambda to put
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the execution function name together. */
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pre.src-bash:before { content: 'bash'; }
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pre.src-csh:before { content: 'csh'; }
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pre.src-ash:before { content: 'ash'; }
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pre.src-dash:before { content: 'dash'; }
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pre.src-ksh:before { content: 'ksh'; }
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pre.src-mksh:before { content: 'mksh'; }
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pre.src-posh:before { content: 'posh'; }
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/* Additional Emacs modes also supported by the LaTeX listings package */
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pre.src-ada:before { content: 'Ada'; }
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pre.src-asm:before { content: 'Assembler'; }
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pre.src-caml:before { content: 'Caml'; }
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pre.src-delphi:before { content: 'Delphi'; }
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pre.src-html:before { content: 'HTML'; }
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pre.src-idl:before { content: 'IDL'; }
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pre.src-mercury:before { content: 'Mercury'; }
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pre.src-metapost:before { content: 'MetaPost'; }
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pre.src-modula-2:before { content: 'Modula-2'; }
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pre.src-pascal:before { content: 'Pascal'; }
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pre.src-ps:before { content: 'PostScript'; }
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pre.src-prolog:before { content: 'Prolog'; }
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pre.src-simula:before { content: 'Simula'; }
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pre.src-tcl:before { content: 'tcl'; }
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pre.src-tex:before { content: 'TeX'; }
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pre.src-plain-tex:before { content: 'Plain TeX'; }
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pre.src-verilog:before { content: 'Verilog'; }
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pre.src-vhdl:before { content: 'VHDL'; }
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pre.src-xml:before { content: 'XML'; }
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pre.src-nxml:before { content: 'XML'; }
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/* add a generic configuration mode; LaTeX export needs an additional
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(add-to-list 'org-latex-listings-langs '(conf " ")) in .emacs */
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pre.src-conf:before { content: 'Configuration File'; }
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table { border-collapse:collapse; }
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caption.t-above { caption-side: top; }
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caption.t-bottom { caption-side: bottom; }
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td, th { vertical-align:top; }
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th.org-right { text-align: center; }
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th.org-left { text-align: center; }
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th.org-center { text-align: center; }
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td.org-right { text-align: right; }
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td.org-left { text-align: left; }
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td.org-center { text-align: center; }
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dt { font-weight: bold; }
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.footpara { display: inline; }
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.footdef { margin-bottom: 1em; }
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.figure { padding: 1em; }
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.figure p { text-align: center; }
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.inlinetask {
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padding: 10px;
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border: 2px solid gray;
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margin: 10px;
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background: #ffffcc;
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}
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#org-div-home-and-up
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{ text-align: right; font-size: 70%; white-space: nowrap; }
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textarea { overflow-x: auto; }
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.linenr { font-size: smaller }
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.code-highlighted { background-color: #ffff00; }
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.org-info-js_info-navigation { border-style: none; }
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#org-info-js_console-label
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{ font-size: 10px; font-weight: bold; white-space: nowrap; }
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.org-info-js_search-highlight
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{ background-color: #ffff00; color: #000000; font-weight: bold; }
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.org-svg { width: 90%; }
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/*]]>*/-->
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</style>
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<link rel="stylesheet" title="Standard" href="trexio.css" type="text/css" />
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<script type="text/javascript" src="org-info.js">
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/**
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*
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* @source: org-info.js
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*
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* @licstart The following is the entire license notice for the
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* JavaScript code in org-info.js.
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*
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* Copyright (C) 2012-2019 Free Software Foundation, Inc.
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*
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*
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* The JavaScript code in this tag is free software: you can
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* redistribute it and/or modify it under the terms of the GNU
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* General Public License (GNU GPL) as published by the Free Software
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* Foundation, either version 3 of the License, or (at your option)
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* any later version. The code is distributed WITHOUT ANY WARRANTY;
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* without even the implied warranty of MERCHANTABILITY or FITNESS
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* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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*
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* As additional permission under GNU GPL version 3 section 7, you
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* may distribute non-source (e.g., minimized or compacted) forms of
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* that code without the copy of the GNU GPL normally required by
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* section 4, provided you include this license notice and a URL
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* through which recipients can access the Corresponding Source.
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*
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* @licend The above is the entire license notice
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* for the JavaScript code in org-info.js.
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*
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*/
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</script>
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<script type="text/javascript">
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/*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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<!--/*--><![CDATA[/*><!--*/
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org_html_manager.set("TOC_DEPTH", "4");
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org_html_manager.set("LINK_HOME", "index.html");
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org_html_manager.set("LINK_UP", "");
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org_html_manager.set("LOCAL_TOC", "1");
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org_html_manager.set("VIEW_BUTTONS", "0");
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org_html_manager.set("MOUSE_HINT", "underline");
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org_html_manager.set("FIXED_TOC", "0");
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org_html_manager.set("TOC", "1");
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org_html_manager.set("VIEW", "info");
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org_html_manager.setup(); // activate after the parameters are set
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/*]]>*///-->
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</script>
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<script type="text/javascript">
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/*
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@licstart The following is the entire license notice for the
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JavaScript code in this tag.
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Copyright (C) 2012-2019 Free Software Foundation, Inc.
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The JavaScript code in this tag is free software: you can
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redistribute it and/or modify it under the terms of the GNU
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General Public License (GNU GPL) as published by the Free Software
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Foundation, either version 3 of the License, or (at your option)
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any later version. The code is distributed WITHOUT ANY WARRANTY;
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without even the implied warranty of MERCHANTABILITY or FITNESS
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FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
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As additional permission under GNU GPL version 3 section 7, you
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may distribute non-source (e.g., minimized or compacted) forms of
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that code without the copy of the GNU GPL normally required by
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section 4, provided you include this license notice and a URL
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through which recipients can access the Corresponding Source.
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@licend The above is the entire license notice
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for the JavaScript code in this tag.
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*/
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<!--/*--><![CDATA[/*><!--*/
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function CodeHighlightOn(elem, id)
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{
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var target = document.getElementById(id);
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if(null != target) {
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function CodeHighlightOff(elem, id)
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{
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}
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/*]]>*///-->
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src="https://cdnjs.cloudflare.com/ajax/libs/mathjax/2.7.0/MathJax.js?config=TeX-AMS_HTML"></script>
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</head>
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<body>
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<div id="org-div-home-and-up">
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<a accesskey="h" href=""> UP </a>
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<a accesskey="H" href="index.html"> HOME </a>
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</div><div id="content">
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<h1 class="title">Examples</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>
|
2022-10-07 14:58:31 +02:00
|
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<li><a href="#org5012470">1. Accessing sparse quantities (integrals)</a>
|
2021-12-17 17:14:30 +01:00
|
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<ul>
|
2022-10-07 14:58:31 +02:00
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<li><a href="#orgaf4a4db">1.1. Fortran</a>
|
2021-12-17 17:14:30 +01:00
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<ul>
|
2022-10-07 14:58:31 +02:00
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<li><a href="#org9987117">1.1.1. Declare Temporary variables</a></li>
|
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<li><a href="#org3c12ba1">1.1.2. Obtain the name of the TREXIO file from the command line, and open it for reading</a></li>
|
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|
|
<li><a href="#orgf6fd0ec">1.1.3. Read the nuclear repulsion energy</a></li>
|
|
|
|
|
<li><a href="#org1f9100a">1.1.4. Read the number of molecular orbitals</a></li>
|
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|
<li><a href="#org07111d0">1.1.5. Allocate memory</a></li>
|
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|
|
<li><a href="#orgc6d76a2">1.1.6. Read one-electron quantities</a></li>
|
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<li><a href="#orgb95bdc4">1.1.7. Read two-electron quantities</a>
|
2021-12-17 17:14:30 +01:00
|
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<ul>
|
2022-10-07 14:58:31 +02:00
|
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<li><a href="#org6e0b0c3">1.1.7.1. Electron repulsion integrals</a></li>
|
|
|
|
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<li><a href="#org18c6d00">1.1.7.2. Reduced density matrix</a></li>
|
2021-12-17 17:14:30 +01:00
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</ul>
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</li>
|
2022-10-07 14:58:31 +02:00
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<li><a href="#org0813d73">1.1.8. Compute the energy</a></li>
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<li><a href="#org1c88523">1.1.9. Terminate</a></li>
|
2021-12-17 17:14:30 +01:00
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</ul>
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</li>
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</ul>
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</li>
|
2022-10-07 14:58:31 +02:00
|
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<li><a href="#org697cb9f">2. Reading determinants</a>
|
2022-06-27 17:16:52 +02:00
|
|
|
<ul>
|
2022-10-07 14:58:31 +02:00
|
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<li><a href="#org8c8c5d9">2.1. Fortran</a></li>
|
2022-06-27 17:16:52 +02:00
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</ul>
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</li>
|
2021-12-17 17:14:30 +01:00
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</ul>
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</div>
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</div>
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2022-10-07 14:58:31 +02:00
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<div id="outline-container-org5012470" class="outline-2">
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<h2 id="org5012470"><span class="section-number-2">1</span> Accessing sparse quantities (integrals)</h2>
|
2021-12-17 17:14:30 +01:00
|
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|
<div class="outline-text-2" id="text-1">
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</div>
|
2022-10-07 14:58:31 +02:00
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<div id="outline-container-orgaf4a4db" class="outline-3">
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<h3 id="orgaf4a4db"><span class="section-number-3">1.1</span> Fortran</h3>
|
2021-12-17 17:14:30 +01:00
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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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<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">print_energy</span>
|
|
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|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">trexio</span>
|
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
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|
|
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|
|
|
<span style="color: #228b22;">character</span>*(128) ::<span style="color: #a0522d;"> filename </span>! <span style="color: #b22222;">Name of the input file</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> rc </span>! <span style="color: #b22222;">Return code for error checking</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(8) ::<span style="color: #a0522d;"> f </span>! <span style="color: #b22222;">TREXIO file handle</span>
|
|
|
|
|
<span style="color: #228b22;">character</span>*(128) ::<span style="color: #a0522d;"> err_msg </span>! <span style="color: #b22222;">Error message</span>
|
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</pre>
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|
</div>
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<p>
|
|
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|
|
This program computes the energy as:
|
|
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|
|
</p>
|
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|
<p>
|
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|
|
\[
|
2022-01-10 10:28:10 +01:00
|
|
|
E = E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\,
|
|
|
|
|
+\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle k l | i j
|
2021-12-17 17:14:30 +01:00
|
|
|
\rangle\; \textrm{ with } \; 0 < i,j,k,l \le n
|
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|
|
\]
|
|
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|
|
One needs to read from the TREXIO file:
|
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|
|
</p>
|
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|
|
<dl class="org-dl">
|
|
|
|
|
<dt>\(n\)</dt><dd>The number of molecular orbitals</dd>
|
|
|
|
|
<dt>\(E_{\text{NN}}\)</dt><dd>The nuclear repulsion energy</dd>
|
2022-01-10 10:28:10 +01:00
|
|
|
<dt>\(\gamma_{ij}\)</dt><dd>The one-body reduced density matrix</dd>
|
|
|
|
|
<dt>\(\langle j |h| i \rangle\)</dt><dd>The one-electron Hamiltonian integrals</dd>
|
2021-12-17 17:14:30 +01:00
|
|
|
<dt>\(\Gamma_{ijkl}\)</dt><dd>The two-body reduced density matrix</dd>
|
2022-01-10 10:28:10 +01:00
|
|
|
<dt>\(\langle k l | i j \rangle\)</dt><dd>The electron repulsion integrals</dd>
|
2021-12-17 17:14:30 +01:00
|
|
|
</dl>
|
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|
2022-01-10 10:28:10 +01:00
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|
2021-12-17 17:14:30 +01:00
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> n</span>
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|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> E, E_nn</span>
|
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|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> D(:,:), h0(:,:)</span>
|
|
|
|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> G(:,:,:,:), W(:,:,:,:)</span>
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</pre>
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</div>
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</div>
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|
2022-10-07 14:58:31 +02:00
|
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|
<div id="outline-container-org9987117" class="outline-4">
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<h4 id="org9987117"><span class="section-number-4">1.1.1</span> Declare Temporary variables</h4>
|
2021-12-17 17:14:30 +01:00
|
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|
<div class="outline-text-4" id="text-1-1-1">
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<div class="org-src-container">
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<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> i, j, k, l, m</span>
|
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|
<span style="color: #228b22;">integer</span>(8), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> BUFSIZE = 100000_8</span>
|
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|
|
|
<span style="color: #228b22;">integer</span>(8) ::<span style="color: #a0522d;"> offset, icount, size_max</span>
|
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|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> buffer_index(4,BUFSIZE)</span>
|
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|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> buffer_values(BUFSIZE)</span>
|
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|
|
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">external</span> ::<span style="color: #a0522d;"> ddot </span>! <span style="color: #b22222;">BLAS dot product</span>
|
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|
</pre>
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</div>
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</div>
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</div>
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|
2022-10-07 14:58:31 +02:00
|
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<div id="outline-container-org3c12ba1" class="outline-4">
|
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|
|
|
<h4 id="org3c12ba1"><span class="section-number-4">1.1.2</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-2">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #a020f0;">call</span> <span style="color: #0000ff;">getarg</span>(1, filename)
|
|
|
|
|
|
|
|
|
|
f = trexio_open (filename, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5, rc)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error opening TREXIO file: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
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|
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|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-orgf6fd0ec" class="outline-4">
|
|
|
|
|
<h4 id="orgf6fd0ec"><span class="section-number-4">1.1.3</span> Read the nuclear repulsion energy</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-3">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90">rc = trexio_read_nucleus_repulsion(f, E_nn)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading nuclear repulsion: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org1f9100a" class="outline-4">
|
|
|
|
|
<h4 id="org1f9100a"><span class="section-number-4">1.1.4</span> Read the number of molecular orbitals</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-4">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90">rc = trexio_read_mo_num(f, n)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading number of MOs: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org07111d0" class="outline-4">
|
|
|
|
|
<h4 id="org07111d0"><span class="section-number-4">1.1.5</span> Allocate memory</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-5">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #a020f0;">allocate</span>( D(n,n), h0(n,n) )
|
|
|
|
|
<span style="color: #a020f0;">allocate</span>( G(n,n,n,n), W(n,n,n,n) )
|
|
|
|
|
G(:,:,:,:) = 0.d0
|
|
|
|
|
W(:,:,:,:) = 0.d0
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-orgc6d76a2" class="outline-4">
|
|
|
|
|
<h4 id="orgc6d76a2"><span class="section-number-4">1.1.6</span> Read one-electron quantities</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-6">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90">rc = trexio_has_mo_1e_int_core_hamiltonian(f)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">stop</span> <span style="color: #8b2252;">'No core hamiltonian in file'</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
rc = trexio_read_mo_1e_int_core_hamiltonian(f, h0)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading core Hamiltonian: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
rc = trexio_has_rdm_1e(f)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">stop</span> <span style="color: #8b2252;">'No 1e RDM in file'</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
rc = trexio_read_rdm_1e(f, D)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading one-body RDM: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-orgb95bdc4" class="outline-4">
|
|
|
|
|
<h4 id="orgb95bdc4"><span class="section-number-4">1.1.7</span> Read two-electron quantities</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-7">
|
|
|
|
|
<p>
|
|
|
|
|
Reading is done with OpenMP. Each thread reads its own buffer, and
|
|
|
|
|
the buffers are then processed in parallel.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
Reading the file requires a lock, so it is done in a critical
|
|
|
|
|
section. The <code>offset</code> variable is shared, and it is incremented in
|
|
|
|
|
the critical section. For each read, the function returns in
|
|
|
|
|
<code>icount</code> the number of read integrals, so this variable needs also
|
|
|
|
|
to be protected in the critical section when modified.
|
|
|
|
|
</p>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org6e0b0c3" class="outline-5">
|
|
|
|
|
<h5 id="org6e0b0c3"><span class="section-number-5">1.1.7.1</span> Electron repulsion integrals</h5>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-5" id="text-1-1-7-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90">rc = trexio_has_mo_2e_int_eri(f)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">stop</span> <span style="color: #8b2252;">'No electron repulsion integrals in file'</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
rc = trexio_read_mo_2e_int_eri_size (f, size_max)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading number of ERIs: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
offset = 0_8
|
|
|
|
|
!<span style="color: #b22222;">$OMP PARALLEL DEFAULT(SHARED) PRIVATE(icount, i, j, k, l, &</span>
|
|
|
|
|
!<span style="color: #b22222;">$OMP buffer_index, buffer_values, m)</span>
|
|
|
|
|
icount = BUFSIZE
|
|
|
|
|
<span style="color: #a020f0;">do while</span> (icount == BUFSIZE)
|
|
|
|
|
!<span style="color: #b22222;">$OMP CRITICAL</span>
|
|
|
|
|
<span style="color: #a020f0;">if</span> (offset < size_max) <span style="color: #a020f0;">then</span>
|
|
|
|
|
rc = trexio_read_mo_2e_int_eri(f, offset, icount, buffer_index, buffer_values)
|
|
|
|
|
offset = offset + icount
|
|
|
|
|
<span style="color: #a020f0;">else</span>
|
|
|
|
|
icount = 0
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
!<span style="color: #b22222;">$OMP END CRITICAL</span>
|
|
|
|
|
<span style="color: #a020f0;">do</span> m=1,icount
|
|
|
|
|
i = buffer_index(1,m)
|
|
|
|
|
j = buffer_index(2,m)
|
|
|
|
|
k = buffer_index(3,m)
|
|
|
|
|
l = buffer_index(4,m)
|
|
|
|
|
W(i,j,k,l) = buffer_values(m)
|
|
|
|
|
W(k,j,i,l) = buffer_values(m)
|
|
|
|
|
W(i,l,k,j) = buffer_values(m)
|
|
|
|
|
W(k,l,i,j) = buffer_values(m)
|
|
|
|
|
W(j,i,l,k) = buffer_values(m)
|
|
|
|
|
W(j,k,l,i) = buffer_values(m)
|
|
|
|
|
W(l,i,j,k) = buffer_values(m)
|
|
|
|
|
W(l,k,j,i) = buffer_values(m)
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
!<span style="color: #b22222;">$OMP END PARALLEL</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org18c6d00" class="outline-5">
|
|
|
|
|
<h5 id="org18c6d00"><span class="section-number-5">1.1.7.2</span> Reduced density matrix</h5>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-5" id="text-1-1-7-2">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">stop</span> <span style="color: #8b2252;">'No two-body density matrix in file'</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
rc = trexio_read_rdm_2e_size (f, size_max)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading number of 2-RDM elements: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
|
|
|
|
|
offset = 0_8
|
|
|
|
|
!<span style="color: #b22222;">$OMP PARALLEL DEFAULT(SHARED) PRIVATE(icount, i, j, k, l, &</span>
|
|
|
|
|
!<span style="color: #b22222;">$OMP buffer_index, buffer_values, m)</span>
|
|
|
|
|
icount = bufsize
|
|
|
|
|
<span style="color: #a020f0;">do while</span> (offset < size_max)
|
|
|
|
|
!<span style="color: #b22222;">$OMP CRITICAL</span>
|
|
|
|
|
<span style="color: #a020f0;">if</span> (offset < size_max) <span style="color: #a020f0;">then</span>
|
|
|
|
|
rc = trexio_read_rdm_2e(f, offset, icount, buffer_index, buffer_values)
|
|
|
|
|
offset = offset + icount
|
|
|
|
|
<span style="color: #a020f0;">else</span>
|
|
|
|
|
icount = 0
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
!<span style="color: #b22222;">$OMP END CRITICAL</span>
|
|
|
|
|
<span style="color: #a020f0;">do</span> m=1,icount
|
|
|
|
|
i = buffer_index(1,m)
|
|
|
|
|
j = buffer_index(2,m)
|
|
|
|
|
k = buffer_index(3,m)
|
|
|
|
|
l = buffer_index(4,m)
|
|
|
|
|
G(i,j,k,l) = buffer_values(m)
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
!<span style="color: #b22222;">$OMP END PARALLEL</span>
|
|
|
|
|
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org0813d73" class="outline-4">
|
|
|
|
|
<h4 id="org0813d73"><span class="section-number-4">1.1.8</span> Compute the energy</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-8">
|
|
|
|
|
<p>
|
2022-01-10 10:28:10 +01:00
|
|
|
When the orbitals are real, we can use
|
|
|
|
|
</p>
|
|
|
|
|
\begin{eqnarray*}
|
|
|
|
|
E &=& E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\,
|
|
|
|
|
+\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle k l | i j
|
|
|
|
|
\rangle \\
|
|
|
|
|
&=& E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle i | h | j \rangle\,
|
|
|
|
|
+\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle i j | k l
|
|
|
|
|
\rangle \\
|
|
|
|
|
\end{eqnarray*}
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
As \((n,m)\) 2D arrays are stored in memory as \((n \times m)\) 1D
|
2021-12-17 17:14:30 +01:00
|
|
|
arrays, we could pass the matrices to the <code>ddot</code> BLAS function to
|
|
|
|
|
perform the summations in a single call for the 1-electron quantities.
|
|
|
|
|
Instead, we prefer to interleave the 1-electron (negative) and
|
|
|
|
|
2-electron (positive) summations to have a better cancellation of
|
|
|
|
|
numerical errors.
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<p>
|
|
|
|
|
Here \(n^4\) can be larger than the largest possible 32-bit integer,
|
|
|
|
|
so it is not safe to pass \(n^4\) to the <code>ddot</code> BLAS
|
|
|
|
|
function. Hence, we perform \(n^2\) loops, using vectors of size \(n^2\).
|
|
|
|
|
</p>
|
|
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90">
|
|
|
|
|
E = 0.d0
|
|
|
|
|
<span style="color: #a020f0;">do</span> l=1,n
|
|
|
|
|
E = E + ddot( n, D(1,l), 1, h0(1,l), 1 )
|
|
|
|
|
<span style="color: #a020f0;">do</span> k=1,n
|
|
|
|
|
E = E + 0.5d0 * ddot( n*n, G(1,1,k,l), 1, W(1,1,k,l), 1 )
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
E = E + E_nn
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Energy: '</span>, E
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org1c88523" class="outline-4">
|
|
|
|
|
<h4 id="org1c88523"><span class="section-number-4">1.1.9</span> Terminate</h4>
|
2021-12-17 17:14:30 +01:00
|
|
|
<div class="outline-text-4" id="text-1-1-9">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"> <span style="color: #a020f0;">deallocate</span>( D, h0, G, W )
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">end program</span>
|
|
|
|
|
</pre>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
|
|
|
|
</div>
|
2022-06-27 17:16:52 +02:00
|
|
|
|
|
|
|
|
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org697cb9f" class="outline-2">
|
|
|
|
|
<h2 id="org697cb9f"><span class="section-number-2">2</span> Reading determinants</h2>
|
2022-06-27 17:16:52 +02:00
|
|
|
<div class="outline-text-2" id="text-2">
|
|
|
|
|
</div>
|
2022-10-07 14:58:31 +02:00
|
|
|
<div id="outline-container-org8c8c5d9" class="outline-3">
|
|
|
|
|
<h3 id="org8c8c5d9"><span class="section-number-3">2.1</span> Fortran</h3>
|
2022-06-27 17:16:52 +02:00
|
|
|
<div class="outline-text-3" id="text-2-1">
|
|
|
|
|
<div class="org-src-container">
|
|
|
|
|
<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">test</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">trexio</span>
|
|
|
|
|
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
|
|
|
|
|
|
2022-06-28 10:16:46 +02:00
|
|
|
<span style="color: #228b22;">character</span>*(128) ::<span style="color: #a0522d;"> filename </span>! <span style="color: #b22222;">Name of the input file</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(trexio_exit_code) ::<span style="color: #a0522d;"> rc </span>! <span style="color: #b22222;">Return code for error checking</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(trexio_t) ::<span style="color: #a0522d;"> trex_determinant_file </span>! <span style="color: #b22222;">TREXIO file handle</span>
|
|
|
|
|
<span style="color: #228b22;">character</span>*(128) ::<span style="color: #a0522d;"> err_msg </span>! <span style="color: #b22222;">Error message</span>
|
2022-06-27 17:18:11 +02:00
|
|
|
|
2022-06-27 17:16:52 +02:00
|
|
|
|
|
|
|
|
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> buffer(:,:,:)</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>(8) ::<span style="color: #a0522d;"> offset, icount, BUFSIZE</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> ndet, int64_num, m</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> occ_num_up, occ_num_dn</span>
|
|
|
|
|
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> orb_list_up(:), orb_list_dn(:)</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">getarg</span>(1, filename)
|
|
|
|
|
|
|
|
|
|
trex_determinant_file = trexio_open(filename, <span style="color: #8b2252;">'r'</span>, TREXIO_AUTO, rc)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
|
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error opening TREXIO file: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
|
|
|
<span style="color: #a020f0;">stop</span>
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
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rc = trexio_read_determinant_num(trex_determinant_file, ndet)
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2022-06-28 10:16:46 +02:00
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<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
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<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
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<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading determinant_num: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
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<span style="color: #a020f0;">stop</span>
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<span style="color: #a020f0;">end if</span>
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2022-06-27 17:16:52 +02:00
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<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'ndet'</span>, ndet
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rc = trexio_get_int64_num(trex_determinant_file, int64_num)
|
2022-06-28 10:16:46 +02:00
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<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
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<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
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<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading int64_num: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
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<span style="color: #a020f0;">stop</span>
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<span style="color: #a020f0;">end if</span>
|
2022-06-27 17:16:52 +02:00
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<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'int64_num'</span>, int64_num
|
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|
|
BUFSIZE = 1000_8
|
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|
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<span style="color: #a020f0;">allocate</span>(buffer(int64_num, 2, BUFSIZE))
|
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|
|
<span style="color: #a020f0;">allocate</span>(orb_list_up(int64_num*64), orb_list_dn(int64_num*64))
|
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|
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|
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offset = 0_8
|
|
|
|
|
icount = BUFSIZE
|
|
|
|
|
<span style="color: #a020f0;">do while</span> (icount == BUFSIZE)
|
|
|
|
|
<span style="color: #a020f0;">if</span> (offset < ndet) <span style="color: #a020f0;">then</span>
|
|
|
|
|
rc = trexio_read_determinant_list(trex_determinant_file, offset, icount, buffer)
|
|
|
|
|
offset = offset + icount
|
|
|
|
|
<span style="color: #a020f0;">else</span>
|
|
|
|
|
icount = 0
|
|
|
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'---'</span>
|
|
|
|
|
<span style="color: #a020f0;">do</span> m=1,icount
|
|
|
|
|
rc = trexio_to_orbital_list_up_dn(int64_num, buffer(1,1,m), <span style="color: #a020f0;">&</span>
|
|
|
|
|
orb_list_up, orb_list_dn, occ_num_up, occ_num_dn)
|
|
|
|
|
<span style="color: #a020f0;">print</span> <span style="color: #8b2252;">'(100(I3,X))'</span>, (orb_list_up(1:occ_num_up)), (orb_list_dn(1:occ_num_dn))
|
|
|
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">''</span>
|
|
|
|
|
<span style="color: #a020f0;">end do</span>
|
2022-06-28 10:16:46 +02:00
|
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
|
|
|
|
|
|
<span style="color: #a020f0;">deallocate</span>(buffer, orb_list_dn, orb_list_up)
|
2022-06-27 17:16:52 +02:00
|
|
|
|
|
|
|
|
end
|
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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>
|
2021-12-17 17:14:30 +01:00
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</div>
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|
|
<div id="postamble" class="status">
|
|
|
|
|
<p class="author">Author: TREX-CoE</p>
|
2022-10-07 14:58:31 +02:00
|
|
|
<p class="date">Created: 2022-10-07 Fri 12:58</p>
|
2021-12-17 17:14:30 +01:00
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|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
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</div>
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</body>
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</html>
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