TREX/qmckl
1
0
Fork 0
mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-03 20:54:09 +01:00
Code Issues Projects Releases Wiki Activity
2a1e3b557a
qmckl/qmckl_determinant.html

1387 lines
66 KiB
HTML
Raw Normal View History

Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<?xml version="1.0" encoding="utf-8"?>
<!DOCTYPE html PUBLIC "-//W3C//DTD XHTML 1.0 Strict//EN"
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
<head>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<!-- 2022-11-16 Wed 21:22 -->
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
<meta name="viewport" content="width=device-width, initial-scale=1" />
<title>Slater Determinant</title>
<meta name="generator" content="Org mode" />
<meta name="author" content="TREX CoE" />
<style type="text/css">
<!--/*--><![CDATA[/*><!--*/
.title { text-align: center;
margin-bottom: .2em; }
.subtitle { text-align: center;
font-size: medium;
font-weight: bold;
margin-top:0; }
.todo { font-family: monospace; color: red; }
.done { font-family: monospace; color: green; }
.priority { font-family: monospace; color: orange; }
.tag { background-color: #eee; font-family: monospace;
padding: 2px; font-size: 80%; font-weight: normal; }
.timestamp { color: #bebebe; }
.timestamp-kwd { color: #5f9ea0; }
.org-right { margin-left: auto; margin-right: 0px; text-align: right; }
.org-left { margin-left: 0px; margin-right: auto; text-align: left; }
.org-center { margin-left: auto; margin-right: auto; text-align: center; }
.underline { text-decoration: underline; }
#postamble p, #preamble p { font-size: 90%; margin: .2em; }
p.verse { margin-left: 3%; }
pre {
border: 1px solid #ccc;
box-shadow: 3px 3px 3px #eee;
padding: 8pt;
font-family: monospace;
overflow: auto;
margin: 1.2em;
}
pre.src {
position: relative;
overflow: visible;
padding-top: 1.2em;
}
pre.src:before {
display: none;
position: absolute;
background-color: white;
top: -10px;
right: 10px;
padding: 3px;
border: 1px solid black;
}
pre.src:hover:before { display: inline;}
/* Languages per Org manual */
pre.src-asymptote:before { content: 'Asymptote'; }
pre.src-awk:before { content: 'Awk'; }
pre.src-C:before { content: 'C'; }
/* pre.src-C++ doesn't work in CSS */
pre.src-clojure:before { content: 'Clojure'; }
pre.src-css:before { content: 'CSS'; }
pre.src-D:before { content: 'D'; }
pre.src-ditaa:before { content: 'ditaa'; }
pre.src-dot:before { content: 'Graphviz'; }
pre.src-calc:before { content: 'Emacs Calc'; }
pre.src-emacs-lisp:before { content: 'Emacs Lisp'; }
pre.src-fortran:before { content: 'Fortran'; }
pre.src-gnuplot:before { content: 'gnuplot'; }
pre.src-haskell:before { content: 'Haskell'; }
pre.src-hledger:before { content: 'hledger'; }
pre.src-java:before { content: 'Java'; }
pre.src-js:before { content: 'Javascript'; }
pre.src-latex:before { content: 'LaTeX'; }
pre.src-ledger:before { content: 'Ledger'; }
pre.src-lisp:before { content: 'Lisp'; }
pre.src-lilypond:before { content: 'Lilypond'; }
pre.src-lua:before { content: 'Lua'; }
pre.src-matlab:before { content: 'MATLAB'; }
pre.src-mscgen:before { content: 'Mscgen'; }
pre.src-ocaml:before { content: 'Objective Caml'; }
pre.src-octave:before { content: 'Octave'; }
pre.src-org:before { content: 'Org mode'; }
pre.src-oz:before { content: 'OZ'; }
pre.src-plantuml:before { content: 'Plantuml'; }
pre.src-processing:before { content: 'Processing.js'; }
pre.src-python:before { content: 'Python'; }
pre.src-R:before { content: 'R'; }
pre.src-ruby:before { content: 'Ruby'; }
pre.src-sass:before { content: 'Sass'; }
pre.src-scheme:before { content: 'Scheme'; }
pre.src-screen:before { content: 'Gnu Screen'; }
pre.src-sed:before { content: 'Sed'; }
pre.src-sh:before { content: 'shell'; }
pre.src-sql:before { content: 'SQL'; }
pre.src-sqlite:before { content: 'SQLite'; }
/* additional languages in org.el's org-babel-load-languages alist */
pre.src-forth:before { content: 'Forth'; }
pre.src-io:before { content: 'IO'; }
pre.src-J:before { content: 'J'; }
pre.src-makefile:before { content: 'Makefile'; }
pre.src-maxima:before { content: 'Maxima'; }
pre.src-perl:before { content: 'Perl'; }
pre.src-picolisp:before { content: 'Pico Lisp'; }
pre.src-scala:before { content: 'Scala'; }
pre.src-shell:before { content: 'Shell Script'; }
pre.src-ebnf2ps:before { content: 'ebfn2ps'; }
/* additional language identifiers per "defun org-babel-execute"
in ob-*.el */
pre.src-cpp:before { content: 'C++'; }
pre.src-abc:before { content: 'ABC'; }
pre.src-coq:before { content: 'Coq'; }
pre.src-groovy:before { content: 'Groovy'; }
/* additional language identifiers from org-babel-shell-names in
ob-shell.el: ob-shell is the only babel language using a lambda to put
the execution function name together. */
pre.src-bash:before { content: 'bash'; }
pre.src-csh:before { content: 'csh'; }
pre.src-ash:before { content: 'ash'; }
pre.src-dash:before { content: 'dash'; }
pre.src-ksh:before { content: 'ksh'; }
pre.src-mksh:before { content: 'mksh'; }
pre.src-posh:before { content: 'posh'; }
/* Additional Emacs modes also supported by the LaTeX listings package */
pre.src-ada:before { content: 'Ada'; }
pre.src-asm:before { content: 'Assembler'; }
pre.src-caml:before { content: 'Caml'; }
pre.src-delphi:before { content: 'Delphi'; }
pre.src-html:before { content: 'HTML'; }
pre.src-idl:before { content: 'IDL'; }
pre.src-mercury:before { content: 'Mercury'; }
pre.src-metapost:before { content: 'MetaPost'; }
pre.src-modula-2:before { content: 'Modula-2'; }
pre.src-pascal:before { content: 'Pascal'; }
pre.src-ps:before { content: 'PostScript'; }
pre.src-prolog:before { content: 'Prolog'; }
pre.src-simula:before { content: 'Simula'; }
pre.src-tcl:before { content: 'tcl'; }
pre.src-tex:before { content: 'TeX'; }
pre.src-plain-tex:before { content: 'Plain TeX'; }
pre.src-verilog:before { content: 'Verilog'; }
pre.src-vhdl:before { content: 'VHDL'; }
pre.src-xml:before { content: 'XML'; }
pre.src-nxml:before { content: 'XML'; }
/* add a generic configuration mode; LaTeX export needs an additional
(add-to-list 'org-latex-listings-langs '(conf " ")) in .emacs */
pre.src-conf:before { content: 'Configuration File'; }
table { border-collapse:collapse; }
caption.t-above { caption-side: top; }
caption.t-bottom { caption-side: bottom; }
td, th { vertical-align:top; }
th.org-right { text-align: center; }
th.org-left { text-align: center; }
th.org-center { text-align: center; }
td.org-right { text-align: right; }
td.org-left { text-align: left; }
td.org-center { text-align: center; }
dt { font-weight: bold; }
.footpara { display: inline; }
.footdef { margin-bottom: 1em; }
.figure { padding: 1em; }
.figure p { text-align: center; }
.inlinetask {
padding: 10px;
border: 2px solid gray;
margin: 10px;
background: #ffffcc;
}
#org-div-home-and-up
{ text-align: right; font-size: 70%; white-space: nowrap; }
textarea { overflow-x: auto; }
.linenr { font-size: smaller }
.code-highlighted { background-color: #ffff00; }
.org-info-js_info-navigation { border-style: none; }
#org-info-js_console-label
{ font-size: 10px; font-weight: bold; white-space: nowrap; }
.org-info-js_search-highlight
{ background-color: #ffff00; color: #000000; font-weight: bold; }
.org-svg { width: 90%; }
/*]]>*/-->
</style>
<link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
<script type="text/javascript" src="org-info.js">
/**
*
* @source: org-info.js
*
* @licstart The following is the entire license notice for the
* JavaScript code in org-info.js.
*
* Copyright (C) 2012-2019 Free Software Foundation, Inc.
*
*
* The JavaScript code in this tag is free software: you can
* redistribute it and/or modify it under the terms of the GNU
* General Public License (GNU GPL) as published by the Free Software
* Foundation, either version 3 of the License, or (at your option)
* any later version. The code is distributed WITHOUT ANY WARRANTY;
* without even the implied warranty of MERCHANTABILITY or FITNESS
* FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
*
* As additional permission under GNU GPL version 3 section 7, you
* may distribute non-source (e.g., minimized or compacted) forms of
* that code without the copy of the GNU GPL normally required by
* section 4, provided you include this license notice and a URL
* through which recipients can access the Corresponding Source.
*
* @licend The above is the entire license notice
* for the JavaScript code in org-info.js.
*
*/
</script>
<script type="text/javascript">
/*
@licstart The following is the entire license notice for the
JavaScript code in this tag.
Copyright (C) 2012-2019 Free Software Foundation, Inc.
The JavaScript code in this tag is free software: you can
redistribute it and/or modify it under the terms of the GNU
General Public License (GNU GPL) as published by the Free Software
Foundation, either version 3 of the License, or (at your option)
any later version. The code is distributed WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
As additional permission under GNU GPL version 3 section 7, you
may distribute non-source (e.g., minimized or compacted) forms of
that code without the copy of the GNU GPL normally required by
section 4, provided you include this license notice and a URL
through which recipients can access the Corresponding Source.
@licend The above is the entire license notice
for the JavaScript code in this tag.
*/
<!--/*--><![CDATA[/*><!--*/
org_html_manager.set("TOC_DEPTH", "4");
org_html_manager.set("LINK_HOME", "index.html");
org_html_manager.set("LINK_UP", "");
org_html_manager.set("LOCAL_TOC", "1");
org_html_manager.set("VIEW_BUTTONS", "0");
org_html_manager.set("MOUSE_HINT", "underline");
org_html_manager.set("FIXED_TOC", "0");
org_html_manager.set("TOC", "1");
org_html_manager.set("VIEW", "info");
org_html_manager.setup(); // activate after the parameters are set
/*]]>*///-->
</script>
<script type="text/javascript">
/*
@licstart The following is the entire license notice for the
JavaScript code in this tag.
Copyright (C) 2012-2019 Free Software Foundation, Inc.
The JavaScript code in this tag is free software: you can
redistribute it and/or modify it under the terms of the GNU
General Public License (GNU GPL) as published by the Free Software
Foundation, either version 3 of the License, or (at your option)
any later version. The code is distributed WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS
FOR A PARTICULAR PURPOSE. See the GNU GPL for more details.
As additional permission under GNU GPL version 3 section 7, you
may distribute non-source (e.g., minimized or compacted) forms of
that code without the copy of the GNU GPL normally required by
section 4, provided you include this license notice and a URL
through which recipients can access the Corresponding Source.
@licend The above is the entire license notice
for the JavaScript code in this tag.
*/
<!--/*--><![CDATA[/*><!--*/
function CodeHighlightOn(elem, id)
{
var target = document.getElementById(id);
if(null != target) {
elem.cacheClassElem = elem.className;
elem.cacheClassTarget = target.className;
target.className = "code-highlighted";
elem.className = "code-highlighted";
}
}
function CodeHighlightOff(elem, id)
{
var target = document.getElementById(id);
if(elem.cacheClassElem)
elem.className = elem.cacheClassElem;
if(elem.cacheClassTarget)
target.className = elem.cacheClassTarget;
}
/*]]>*///-->
</script>
</head>
<body>
<div id="org-div-home-and-up">
<a accesskey="h" href=""> UP </a>
|
<a accesskey="H" href="index.html"> HOME </a>
</div><div id="content">
<h1 class="title">Slater Determinant</h1>
<div id="table-of-contents">
<h2>Table of Contents</h2>
<div id="text-table-of-contents">
<ul>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#org53dbdae">1. Context</a>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<ul>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#orgf4a9264">1.1. Data structure</a></li>
<li><a href="#org7f9e0dc">1.2. Access functions</a></li>
<li><a href="#orgad9b793">1.3. Initialization functions</a></li>
<li><a href="#orgedff99b">1.4. Fortran Interfaces</a></li>
<li><a href="#orgc7cc78d">1.5. Test</a></li>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</ul>
</li>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#org367875b">2. Computation</a>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<ul>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#orgab0c3ad">2.1. Determinant matrix</a>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<ul>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#orgfdd42c0">2.1.1. Get</a></li>
<li><a href="#orgf45761b">2.1.2. Provide</a></li>
<li><a href="#org7714ad1">2.1.3. Compute alpha</a></li>
<li><a href="#orgb05bb14">2.1.4. Compute beta</a></li>
<li><a href="#org8e535be">2.1.5. Test</a></li>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</ul>
</li>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#org9d9baf7">2.2. Inverse of Determinant matrix</a>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<ul>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<li><a href="#org90dd98e">2.2.1. Get</a></li>
<li><a href="#org74a50bd">2.2.2. Provide</a></li>
<li><a href="#orgd94287f">2.2.3. Compute alpha</a></li>
<li><a href="#orgb6f2a9e">2.2.4. Compute beta</a></li>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</ul>
</li>
</ul>
</li>
</ul>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org53dbdae" class="outline-2">
<h2 id="org53dbdae"><span class="section-number-2">1</span> Context</h2>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-2" id="text-1">
<p>
The following arrays are stored in the context:
</p>
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<tbody>
<tr>
<td class="org-left"><code>type</code></td>
<td class="org-left"><code>char</code></td>
<td class="org-left">α (<code>'A'</code>) or β (<code>'B'</code>) determinant</td>
</tr>
<tr>
<td class="org-left"><code>det_num_alpha</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Number of determinants per walker</td>
</tr>
<tr>
<td class="org-left"><code>det_num_beta</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">Number of determinants per walker</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_alpha</code></td>
<td class="org-left"><code>mo_index[det_num_alpha][walker.num][alpha_num]</code></td>
<td class="org-left">Index of MOs for each walker</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_beta</code></td>
<td class="org-left"><code>mo_index[det_num_beta][walker.num][beta_num]</code></td>
<td class="org-left">Index of MOs for each walker</td>
</tr>
</tbody>
</table>
<p>
Computed data:
</p>
<table border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left"><code>up_num</code></th>
<th scope="col" class="org-left"><code>int64_t</code></th>
<th scope="col" class="org-left">Number of number of α electrons</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>donwn_num</code></th>
<th scope="col" class="org-left"><code>int64_t</code></th>
<th scope="col" class="org-left">Number of number of β electrons</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_alpha</code></th>
<th scope="col" class="org-left"><code>[det_num_alpha][walker.num]</code></th>
<th scope="col" class="org-left">The α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_alpha_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of The α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_beta</code></th>
<th scope="col" class="org-left"><code>[det_num_beta][walker.num]</code></th>
<th scope="col" class="org-left">The β slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_value_beta_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of The β slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_alpha</code></th>
<th scope="col" class="org-left"><code>[det_num_alpha][walker.num][alpha_num][alpha_num]</code></th>
<th scope="col" class="org-left">Adjoint of the α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_alpha_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of the Adjoint of the α slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_beta</code></th>
<th scope="col" class="org-left"><code>[det_num_beta][walker.num][beta_num][beta_num]</code></th>
<th scope="col" class="org-left">Adjoint of the β slater matrix for each determinant of each walker.</th>
</tr>
<tr>
<th scope="col" class="org-left"><code>det_adj_matrix_beta_date</code></th>
<th scope="col" class="org-left"><code>uint64_t</code></th>
<th scope="col" class="org-left">Date of the Adjoint of the β slater matrix for each determinant of each walker.</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>det_vgl_alpha</code></td>
<td class="org-left"><code>[5][det_num_alpha][walker.num][alpha_num][alpha_num]</code></td>
<td class="org-left">Value, gradients, Laplacian of Dᵅᵢⱼ(x) at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_alpha_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta</code></td>
<td class="org-left"><code>[5][det_num_beta][walker.num][beta_num][beta_num]</code></td>
<td class="org-left">Value, gradients, Laplacian of Dᵝᵢⱼ(x) at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Late modification date of Value, gradients, Laplacian of the MOs at electron positions</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
<td class="org-left"><code>[det_num_alpha][walker.num][alpha_num][alpha_num]</code></td>
<td class="org-left">Inverse of the α electron slater matrix for each determinant of each walker.</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_alpha_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Date for the Inverse of the α electron slater matrix for each determinant of each walker.</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_beta</code></td>
<td class="org-left"><code>[det_num_beta][walker.num][beta_num][beta_num]</code></td>
<td class="org-left">Inverse of the β electron slater matrix for each determinant of each walker.</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_beta_date</code></td>
<td class="org-left"><code>uint64_t</code></td>
<td class="org-left">Date for the Inverse of the β electron slater matrix for each determinant of each walker.</td>
</tr>
</tbody>
</table>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgf4a9264" class="outline-3">
<h3 id="orgf4a9264"><span class="section-number-3">1.1</span> Data structure</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-3" id="text-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_determinant_struct</span> {
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">type</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span> ;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>;
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">down_num</span>;
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>;
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_value_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_value_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_vgl_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_adj_matrix_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_inv_matrix_alpha</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_vgl_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_adj_matrix_beta</span>;
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">det_inv_matrix_beta</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_value_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_vgl_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_adj_matrix_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_inv_matrix_alpha_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_value_beta_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_vgl_beta_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_adj_matrix_beta_date</span>;
<span style="color: #228b22;">uint64_t</span> <span style="color: #a0522d;">det_inv_matrix_beta_date</span>;
<span style="color: #228b22;">int32_t</span> <span style="color: #a0522d;">uninitialized</span>;
<span style="color: #228b22;">bool</span> <span style="color: #a0522d;">provided</span>;
} <span style="color: #228b22;">qmckl_determinant_struct</span>;
</pre>
</div>
<p>
The <code>uninitialized</code> integer contains one bit set to one for each
initialization function which has not been called. It becomes equal
to zero after all initialization functions have been called. The
struct is then initialized and <code>provided == true</code>.
Some values are initialized by default, and are not concerned by
this mechanism.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_determinant</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_init_determinant</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>) {
<span style="color: #a020f0;">if</span> (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">false</span>;
}
<span style="color: #228b22;">qmckl_context_struct</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">ctx</span> = (<span style="color: #228b22;">qmckl_context_struct</span>*) context;
assert (ctx != <span style="color: #008b8b;">NULL</span>);
ctx-&gt;det.uninitialized = (1 &lt;&lt; 5) - 1;
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
}
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org7f9e0dc" class="outline-3">
<h3 id="org7f9e0dc"><span class="section-number-3">1.2</span> Access functions</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-3" id="text-1-2">
<p>
When all the data for the slater determinants have been provided, the following
function returns <code>true</code>.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">bool</span> <span style="color: #0000ff;">qmckl_determinant_provided</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>);
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgad9b793" class="outline-3">
<h3 id="orgad9b793"><span class="section-number-3">1.3</span> Initialization functions</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-3" id="text-1-3">
<p>
To set the basis set, all the following functions need to be
called.
</p>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_type</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span> <span style="color: #a0522d;">t</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_det_num_alpha</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_det_num_beta</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>);
Deploying to gh-pages from @ TREX-CoE/qmckl@f15463b7aa1277b0e0dba9c0d978533e03d7b882 🚀
2022-10-11 09:41:53 +02:00
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_mo_index_alpha</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_set_determinant_mo_index_beta</span> (<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</span>);
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</pre>
</div>
<p>
When the basis set is completely entered, other data structures are
computed to accelerate the calculations.
</p>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgedff99b" class="outline-3">
<h3 id="orgedff99b"><span class="section-number-3">1.4</span> Fortran Interfaces</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgc7cc78d" class="outline-3">
<h3 id="orgc7cc78d"><span class="section-number-3">1.5</span> Test</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org367875b" class="outline-2">
<h2 id="org367875b"><span class="section-number-2">2</span> Computation</h2>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-2" id="text-2">
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgab0c3ad" class="outline-3">
<h3 id="orgab0c3ad"><span class="section-number-3">2.1</span> Determinant matrix</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-3" id="text-2-1">
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgfdd42c0" class="outline-4">
<h4 id="orgfdd42c0"><span class="section-number-4">2.1.1</span> Get</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-4" id="text-2-1-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_vgl_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_beta</span>);
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgf45761b" class="outline-4">
<h4 id="orgf45761b"><span class="section-number-4">2.1.2</span> Provide</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org7714ad1" class="outline-4">
<h4 id="org7714ad1"><span class="section-number-4">2.1.3</span> Compute alpha</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-4" id="text-2-1-3">
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<table id="org847b055" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_alpha</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>alpha_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>beta_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_alpha</code></td>
<td class="org-left"><code>int64_t[det_num_alpha][walk_num][alpha_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">MO indices for electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_vgl</code></td>
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Value, gradients and Laplacian of the Det</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_vgl_alpha_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_alpha, walk_num, alpha_num, beta_num, elec_num, <span style="color: #a020f0;">&amp;</span>
mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_alpha(alpha_num, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_2
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (alpha_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
<span style="color: #a020f0;">do</span> ielec = 1, alpha_num
<span style="color: #a020f0;">do</span> imo = 1, alpha_num
mo_id = mo_index_alpha(imo,iwalk,idet)
! <span style="color: #b22222;">Value</span>
det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, 1)
! <span style="color: #b22222;">Grad_x</span>
det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, 2)
! <span style="color: #b22222;">Grad_y</span>
det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, 3)
! <span style="color: #b22222;">Grad_z</span>
det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, 4)
! <span style="color: #b22222;">Lap</span>
det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, 5)
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_alpha_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_alpha</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_alpha</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_alpha</span> );
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgb05bb14" class="outline-4">
<h4 id="orgb05bb14"><span class="section-number-4">2.1.4</span> Compute beta</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-4" id="text-2-1-4">
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<table id="org069526c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_beta</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>alpha_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>beta_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>elec_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_index_beta</code></td>
<td class="org-left"><code>int64_t[det_num_beta][walk_num][beta_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>mo_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of MOs</td>
</tr>
<tr>
<td class="org-left"><code>mo_vgl</code></td>
<td class="org-left"><code>double[5][elec_num][mo_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">Value, gradients and Laplacian of the Det</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_vgl_beta_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_beta, walk_num, alpha_num, beta_num, elec_num, <span style="color: #a020f0;">&amp;</span>
mo_index_beta, mo_num, mo_vgl, det_vgl_beta) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> elec_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_index_beta(beta_num,walk_num,det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> mo_vgl(mo_num, elec_num, 5)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo</span>
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_2
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (beta_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
<span style="color: #a020f0;">do</span> ielec = 1, beta_num
<span style="color: #a020f0;">do</span> imo = 1, beta_num
mo_id = mo_index_beta(imo, iwalk, idet)
! <span style="color: #b22222;">Value</span>
det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 1)
! <span style="color: #b22222;">Grad_x</span>
det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 2)
! <span style="color: #b22222;">Grad_y</span>
det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 3)
! <span style="color: #b22222;">Grad_z</span>
det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 4)
! <span style="color: #b22222;">Lap</span>
det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 5)
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_beta_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_vgl_beta</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">elec_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">mo_index_beta</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_vgl</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_vgl_beta</span> );
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org8e535be" class="outline-4">
<h4 id="org8e535be"><span class="section-number-4">2.1.5</span> Test</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org9d9baf7" class="outline-3">
<h3 id="org9d9baf7"><span class="section-number-3">2.2</span> Inverse of Determinant matrix</h3>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-3" id="text-2-2">
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org90dd98e" class="outline-4">
<h4 id="org90dd98e"><span class="section-number-4">2.2.1</span> Get</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-4" id="text-2-2-1">
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_inv_matrix_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_beta</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_adj_matrix_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_adj_matrix_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_alpha</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>);
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_det_beta</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>);
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-org74a50bd" class="outline-4">
<h4 id="org74a50bd"><span class="section-number-4">2.2.2</span> Provide</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgd94287f" class="outline-4">
<h4 id="orgd94287f"><span class="section-number-4">2.2.3</span> Compute alpha</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-4" id="text-2-2-3">
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<table id="orgf1347db" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_alpha</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>alpha_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][5][alpha_num][alpha_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_value_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">value of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_adj_matrix_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">adjoint of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_alpha</code></td>
<td class="org-left"><code>double[det_num_alpha][walk_num][alpha_num][alpha_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">inverse of determinant matrix</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_inv_matrix_alpha_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_alpha, walk_num, alpha_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_alpha</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> alpha_num</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_value_alpha(walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)</span>
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> matA</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> det_l</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo, LDA, res, i, j</span>
<span style="color: #a020f0;">allocate</span>(matA(alpha_num, alpha_num))
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (det_num_alpha &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_2
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (alpha_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_4
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
LDA = alpha_num
<span style="color: #a020f0;">do</span> idet = 1, det_num_alpha
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
! <span style="color: #b22222;">Value</span>
matA(1:alpha_num,1:alpha_num) = <span style="color: #a020f0;">&amp;</span>
det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
res = qmckl_adjugate(context, <span style="color: #a020f0;">&amp;</span>
alpha_num, matA, LDA, <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_alpha,1),8), <span style="color: #a020f0;">&amp;</span>
det_l)
det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = <span style="color: #a020f0;">&amp;</span>
(1.d0/det_l) * <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
det_value_alpha(iwalk, idet) = det_l
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">deallocate</span>(matA)
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_alpha</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_alpha</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">alpha_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_vgl_alpha</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_value_alpha</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_alpha</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_alpha</span> );
</pre>
</div>
</div>
</div>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<div id="outline-container-orgb6f2a9e" class="outline-4">
<h4 id="orgb6f2a9e"><span class="section-number-4">2.2.4</span> Compute beta</h4>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<div class="outline-text-4" id="text-2-2-4">
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<table id="orgdf8bdf9" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<colgroup>
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
<col class="org-left" />
</colgroup>
<thead>
<tr>
<th scope="col" class="org-left">Variable</th>
<th scope="col" class="org-left">Type</th>
<th scope="col" class="org-left">In/Out</th>
<th scope="col" class="org-left">Description</th>
</tr>
</thead>
<tbody>
<tr>
<td class="org-left"><code>context</code></td>
<td class="org-left"><code>qmckl_context</code></td>
<td class="org-left">in</td>
<td class="org-left">Global state</td>
</tr>
<tr>
<td class="org-left"><code>det_num_beta</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of determinants</td>
</tr>
<tr>
<td class="org-left"><code>walk_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of walkers</td>
</tr>
<tr>
<td class="org-left"><code>beta_num</code></td>
<td class="org-left"><code>int64_t</code></td>
<td class="org-left">in</td>
<td class="org-left">Number of electrons</td>
</tr>
<tr>
<td class="org-left"><code>det_vgl_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][5][beta_num][beta_num]</code></td>
<td class="org-left">in</td>
<td class="org-left">determinant matrix Value, gradients and Laplacian of the MOs</td>
</tr>
<tr>
<td class="org-left"><code>det_value_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">value of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_adj_matrix_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">adjoint of determinant matrix</td>
</tr>
<tr>
<td class="org-left"><code>det_inv_matrix_beta</code></td>
<td class="org-left"><code>double[det_num_beta][walk_num][beta_num][beta_num]</code></td>
<td class="org-left">out</td>
<td class="org-left">inverse of determinant matrix</td>
</tr>
</tbody>
</table>
<div class="org-src-container">
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_compute_det_inv_matrix_beta_f(context, </span><span style="color: #a020f0;">&amp;</span>
det_num_beta, walk_num, beta_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">result</span>(info)
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">qmckl</span>
<span style="color: #a020f0;">implicit</span> <span style="color: #228b22;">none</span>
<span style="color: #228b22;">integer</span>(qmckl_context) , <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> context</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_num_beta</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> walk_num</span>
<span style="color: #228b22;">integer</span>*8, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> beta_num</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(in) ::<span style="color: #a0522d;"> det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_value_beta(walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>, <span style="color: #a020f0;">intent</span>(inout) ::<span style="color: #a0522d;"> det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)</span>
<span style="color: #228b22;">double precision</span>,<span style="color: #a020f0;">dimension</span>(:,:),<span style="color: #a020f0;">allocatable</span> ::<span style="color: #a0522d;"> matA</span>
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> det_l</span>
<span style="color: #228b22;">integer</span>*8 ::<span style="color: #a0522d;"> idet, iwalk, ielec, mo_id, imo, LDA, res</span>
<span style="color: #a020f0;">allocate</span>(matA(beta_num, beta_num))
info = QMCKL_SUCCESS
<span style="color: #a020f0;">if</span> (context == QMCKL_NULL_CONTEXT) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_CONTEXT
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (det_num_beta &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_2
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (walk_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_3
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
<span style="color: #a020f0;">if</span> (beta_num &lt;= 0) <span style="color: #a020f0;">then</span>
info = QMCKL_INVALID_ARG_4
<span style="color: #a020f0;">return</span>
<span style="color: #a020f0;">endif</span>
LDA = beta_num
<span style="color: #a020f0;">do</span> idet = 1, det_num_beta
<span style="color: #a020f0;">do</span> iwalk = 1, walk_num
! <span style="color: #b22222;">Value</span>
matA(1:beta_num,1:beta_num) = <span style="color: #a020f0;">&amp;</span>
det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
res = qmckl_adjugate(context, <span style="color: #a020f0;">&amp;</span>
beta_num, matA, LDA, <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_beta(1, 1, iwalk, idet), <span style="color: #a020f0;">&amp;</span>
<span style="color: #a020f0;">int</span>(<span style="color: #a020f0;">size</span>(det_adj_matrix_beta,1),8), <span style="color: #a020f0;">&amp;</span>
det_l)
det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = <span style="color: #a020f0;">&amp;</span>
(1.d0/det_l) * <span style="color: #a020f0;">&amp;</span>
det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
det_value_beta(iwalk, idet) = det_l
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">end do</span>
<span style="color: #a020f0;">deallocate</span>(matA)
<span style="color: #a020f0;">end function</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta_f</span>
</pre>
</div>
<div class="org-src-container">
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_compute_det_inv_matrix_beta</span> (
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">det_num_beta</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">walk_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">beta_num</span>,
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">det_vgl_beta</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_value_beta</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_adj_matrix_beta</span>,
<span style="color: #228b22;">double</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">det_inv_matrix_beta</span> );
</pre>
</div>
</div>
</div>
</div>
</div>
</div>
<div id="postamble" class="status">
<p class="author">Author: TREX CoE</p>
Deploying to gh-pages from @ TREX-CoE/qmckl@f180d6fcf44b7815ebe93fb130748c2fd30b81bd 🚀
2022-11-16 22:23:04 +01:00
<p class="date">Created: 2022-11-16 Wed 21:22</p>
Deploying to gh-pages from @ TREX-CoE/qmckl@de6b2d27f3e4192adfeca178804d5a71c0420edd 🚀
2022-09-28 18:04:21 +02:00
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
</div>
</body>
</html>
Reference in New Issue Copy Permalink