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1165 lines
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HTML
1165 lines
54 KiB
HTML
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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>
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<li><a href="#orge26d9d0">1. Writing nuclear coordinates</a>
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<ul>
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<li><a href="#org7700984">1.1. C</a></li>
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<li><a href="#org9112f51">1.2. Python</a></li>
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<li><a href="#orga41ec17">1.3. Fortran</a></li>
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</ul>
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</li>
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<li><a href="#org2582a84">2. Accessing sparse quantities (integrals)</a>
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<ul>
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<li><a href="#org30c0248">2.1. Fortran</a>
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<ul>
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<li><a href="#orge0e1a01">2.1.1. Declare Temporary variables</a></li>
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<li><a href="#org5140957">2.1.2. 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="#orgf37b5b9">2.1.3. Read the nuclear repulsion energy</a></li>
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<li><a href="#org7cb5c49">2.1.4. Read the number of molecular orbitals</a></li>
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<li><a href="#org98d9d6d">2.1.5. Allocate memory</a></li>
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<li><a href="#orgf0ee13e">2.1.6. Read one-electron quantities</a></li>
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<li><a href="#org9af9468">2.1.7. Read two-electron quantities</a>
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<ul>
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<li><a href="#org2e823bc">2.1.7.1. Electron repulsion integrals</a></li>
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<li><a href="#org366cb7a">2.1.7.2. Reduced density matrix</a></li>
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</ul>
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</li>
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<li><a href="#org006858c">2.1.8. Compute the energy</a></li>
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<li><a href="#orgdb059f1">2.1.9. Terminate</a></li>
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</ul>
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</li>
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<li><a href="#org788ae8f">2.2. Python</a>
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<ul>
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<li><a href="#org839c315">2.2.1. 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="#org617c079">2.2.2. Read the nuclear repulsion energy</a></li>
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<li><a href="#org0bfcf25">2.2.3. Read the number of molecular orbitals</a></li>
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<li><a href="#org3e8c412">2.2.4. Read one-electron quantities</a></li>
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<li><a href="#org53dee91">2.2.5. Read two-electron quantities</a>
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<ul>
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<li><a href="#orgfacc0aa">2.2.5.1. Electron repulsion integrals</a></li>
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<li><a href="#orgac750a9">2.2.5.2. Reduced density matrix</a></li>
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</ul>
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</li>
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<li><a href="#orgf50ad96">2.2.6. Compute the energy</a></li>
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</ul>
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</li>
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</ul>
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</li>
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<li><a href="#orge8a0de0">3. Reading determinants</a>
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<ul>
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<li><a href="#org2d425c8">3.1. Fortran</a></li>
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</ul>
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</li>
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</ul>
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</div>
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</div>
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<div id="outline-container-orge26d9d0" class="outline-2">
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<h2 id="orge26d9d0"><span class="section-number-2">1</span> Writing nuclear coordinates</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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Here is a demonstration of how to use TREXIO to write the nuclear
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coordinates of a water molecule to a file. It shows the basic steps
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involved in opening a file, writing the data, and closing the file,
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as well as the necessary TREXIO functions to perform these actions.
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</p>
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</div>
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<div id="outline-container-org7700984" class="outline-3">
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<h3 id="org7700984"><span class="section-number-3">1.1</span> C</h3>
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<div class="outline-text-3" id="text-1-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><stdio.h></span>
|
|
<span style="color: #483d8b;">#include</span> <span style="color: #8b2252;"><trexio.h></span>
|
|
|
|
<span style="color: #228b22;">int</span> <span style="color: #0000ff;">main</span>() {
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">num</span> = 3; // <span style="color: #b22222;">Number of atoms</span>
|
|
<span style="color: #228b22;">double</span> <span style="color: #a0522d;">coord</span>[][3] = {
|
|
// <span style="color: #b22222;">xyz coordinates in atomic units</span>
|
|
0. , 0. , -0.24962655,
|
|
0. , 2.70519714, 1.85136466,
|
|
0. , -2.70519714, 1.85136466 };
|
|
|
|
<span style="color: #228b22;">trexio_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
|
|
// <span style="color: #b22222;">Open the TREXIO file</span>
|
|
<span style="color: #228b22;">trexio_t</span>* <span style="color: #a0522d;">f</span> = trexio_open(<span style="color: #8b2252;">"water.trexio"</span>, <span style="color: #8b2252;">'w'</span>, TREXIO_HDF5, &rc);
|
|
<span style="color: #a020f0;">if</span> (rc != TREXIO_SUCCESS) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"Error: %s\n"</span>, trexio_string_of_error(rc));
|
|
<span style="color: #a020f0;">return</span> -1;
|
|
}
|
|
|
|
// <span style="color: #b22222;">Write the number of nuclei</span>
|
|
rc = trexio_write_nucleus_num (f, num);
|
|
<span style="color: #a020f0;">if</span> (rc != TREXIO_SUCCESS) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"Error: %s\n"</span>, trexio_string_of_error(rc));
|
|
<span style="color: #a020f0;">return</span> -1;
|
|
}
|
|
|
|
// <span style="color: #b22222;">Write the nuclear coordinates</span>
|
|
rc = trexio_write_nucleus_coord (f, &coord[0][0]);
|
|
<span style="color: #a020f0;">if</span> (rc != TREXIO_SUCCESS) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"Error: %s\n"</span>, trexio_string_of_error(rc));
|
|
<span style="color: #a020f0;">return</span> -1;
|
|
}
|
|
|
|
// <span style="color: #b22222;">Close the TREXIO file</span>
|
|
rc = trexio_close(f);
|
|
<span style="color: #a020f0;">if</span> (rc != TREXIO_SUCCESS) {
|
|
fprintf(stderr, <span style="color: #8b2252;">"Error: %s\n"</span>, trexio_string_of_error(rc));
|
|
<span style="color: #a020f0;">return</span> -1;
|
|
}
|
|
<span style="color: #a020f0;">return</span> 0;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9112f51" class="outline-3">
|
|
<h3 id="org9112f51"><span class="section-number-3">1.2</span> Python</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
This code uses the TREXIO Python binding to create a new TREXIO file named
|
|
<code>water.trexio</code>, and write the nuclear coordinates of a water molecule.
|
|
</p>
|
|
|
|
<p>
|
|
The <code>coord</code> variable is a list of three lists, each containing the x, y,
|
|
and z coordinates of the water molecule's nuclei.
|
|
</p>
|
|
|
|
<p>
|
|
The <code>with</code> statement is used to ensure the file is properly closed after
|
|
the write is complete.
|
|
</p>
|
|
|
|
<p>
|
|
The <code>trexio.write_nucleus_num</code> function is used to write the number of
|
|
nuclei in the system.
|
|
</p>
|
|
|
|
<p>
|
|
The <code>trexio.write_nucleus_coord</code> function is used to write the nuclear
|
|
coordinates of the system.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a020f0;">import</span> trexio
|
|
<span style="color: #a0522d;">coord</span> = [ # <span style="color: #b22222;">xyz coordinates in atomic units</span>
|
|
[0. , 0., -0.24962655],
|
|
[0. , 2.70519714, 1.85136466],
|
|
[0. , -2.70519714, 1.85136466]
|
|
]
|
|
# <span style="color: #b22222;">The Python API calls can raise `trexio.Error`</span>
|
|
# <span style="color: #b22222;">exceptions to be handled via try/except clauses</span>
|
|
# <span style="color: #b22222;">in the user application</span>
|
|
<span style="color: #a020f0;">with</span> trexio.File(<span style="color: #8b2252;">"water.trexio"</span>, <span style="color: #8b2252;">'w'</span>,
|
|
back_end=trexio.TREXIO_HDF5) <span style="color: #a020f0;">as</span> f:
|
|
trexio.write_nucleus_num(f, <span style="color: #483d8b;">len</span>(coord))
|
|
trexio.write_nucleus_coord(f, coord)
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga41ec17" class="outline-3">
|
|
<h3 id="orga41ec17"><span class="section-number-3">1.3</span> Fortran</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #a020f0;">program</span> <span style="color: #0000ff;">trexio_water</span>
|
|
<span style="color: #a020f0;">use</span> <span style="color: #0000ff;">trexio</span>
|
|
|
|
<span style="color: #228b22;">integer</span>, <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> num=3 </span>! <span style="color: #b22222;">Number of nuclei</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> coord(3,3) </span>! <span style="color: #b22222;">Array of atom coordinates</span>
|
|
|
|
<span style="color: #228b22;">integer</span>(trexio_t) ::<span style="color: #a0522d;"> f </span>! <span style="color: #b22222;">The TREXIO file handle</span>
|
|
<span style="color: #228b22;">integer</span>(trexio_exit_code) ::<span style="color: #a0522d;"> rc </span>! <span style="color: #b22222;">TREXIO return code</span>
|
|
<span style="color: #228b22;">character</span>*(128) ::<span style="color: #a0522d;"> err_msg </span>! <span style="color: #b22222;">String holding the error message</span>
|
|
|
|
coord(:,:) = <span style="color: #a020f0;">reshape</span>( (/ 0.d0 , 0.d0 , -0.24962655d0, <span style="color: #a020f0;">&</span>
|
|
0.d0 , 2.70519714d0, 1.85136466d0, <span style="color: #a020f0;">&</span>
|
|
0.d0 , -2.70519714d0, 1.85136466d0 /), <span style="color: #a020f0;">&</span>
|
|
<span style="color: #a020f0;">shape</span>(coord) )
|
|
|
|
! <span style="color: #b22222;">Open the TREXIO file</span>
|
|
f = trexio_open (<span style="color: #8b2252;">'water.trexio'</span>, <span style="color: #8b2252;">'w'</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: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">exit</span>(-1)
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
! <span style="color: #b22222;">Write the number of nuclei</span>
|
|
rc = trexio_write_nucleus_num (f, num)
|
|
<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: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">exit</span>(-1)
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
! <span style="color: #b22222;">Write the nuclear coordinates</span>
|
|
rc = trexio_write_nucleus_coord (f, coord)
|
|
<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: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">exit</span>(-1)
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
! <span style="color: #b22222;">Close the TREXIO file</span>
|
|
rc = trexio_close(f)
|
|
<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: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">exit</span>(-1)
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
<span style="color: #a020f0;">end program</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org2582a84" class="outline-2">
|
|
<h2 id="org2582a84"><span class="section-number-2">2</span> Accessing sparse quantities (integrals)</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
</div>
|
|
<div id="outline-container-org30c0248" class="outline-3">
|
|
<h3 id="org30c0248"><span class="section-number-3">2.1</span> Fortran</h3>
|
|
<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;">print_energy</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>
|
|
|
|
<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>
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
This program computes the energy as:
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
E = E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\,
|
|
+\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle k l | i j
|
|
\rangle\; \textrm{ with } \; 0 < i,j,k,l \le n
|
|
\]
|
|
One needs to read from the TREXIO file:
|
|
</p>
|
|
|
|
<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>
|
|
<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>
|
|
<dt>\(\Gamma_{ijkl}\)</dt><dd>The two-body reduced density matrix</dd>
|
|
<dt>\(\langle k l | i j \rangle\)</dt><dd>The electron repulsion integrals</dd>
|
|
</dl>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> n</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> E, E_nn</span>
|
|
<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>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge0e1a01" class="outline-4">
|
|
<h4 id="orge0e1a01"><span class="section-number-4">2.1.1</span> Declare Temporary variables</h4>
|
|
<div class="outline-text-4" id="text-2-1-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90"><span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> i, j, k, l, m</span>
|
|
<span style="color: #228b22;">integer</span>(8), <span style="color: #a020f0;">parameter</span> ::<span style="color: #a0522d;"> BUFSIZE = 100000_8</span>
|
|
<span style="color: #228b22;">integer</span>(8) ::<span style="color: #a0522d;"> offset, icount, size_max</span>
|
|
<span style="color: #228b22;">integer</span> ::<span style="color: #a0522d;"> buffer_index(4,BUFSIZE)</span>
|
|
<span style="color: #228b22;">double precision</span> ::<span style="color: #a0522d;"> buffer_values(BUFSIZE)</span>
|
|
|
|
<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>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org5140957" class="outline-4">
|
|
<h4 id="org5140957"><span class="section-number-4">2.1.2</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
|
|
<div class="outline-text-4" id="text-2-1-2">
|
|
<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_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>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf37b5b9" class="outline-4">
|
|
<h4 id="orgf37b5b9"><span class="section-number-4">2.1.3</span> Read the nuclear repulsion energy</h4>
|
|
<div class="outline-text-4" id="text-2-1-3">
|
|
<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>
|
|
|
|
<div id="outline-container-org7cb5c49" class="outline-4">
|
|
<h4 id="org7cb5c49"><span class="section-number-4">2.1.4</span> Read the number of molecular orbitals</h4>
|
|
<div class="outline-text-4" id="text-2-1-4">
|
|
<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>
|
|
|
|
<div id="outline-container-org98d9d6d" class="outline-4">
|
|
<h4 id="org98d9d6d"><span class="section-number-4">2.1.5</span> Allocate memory</h4>
|
|
<div class="outline-text-4" id="text-2-1-5">
|
|
<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>
|
|
|
|
<div id="outline-container-orgf0ee13e" class="outline-4">
|
|
<h4 id="orgf0ee13e"><span class="section-number-4">2.1.6</span> Read one-electron quantities</h4>
|
|
<div class="outline-text-4" id="text-2-1-6">
|
|
<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>
|
|
|
|
<div id="outline-container-org9af9468" class="outline-4">
|
|
<h4 id="org9af9468"><span class="section-number-4">2.1.7</span> Read two-electron quantities</h4>
|
|
<div class="outline-text-4" id="text-2-1-7">
|
|
<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>
|
|
|
|
<div id="outline-container-org2e823bc" class="outline-5">
|
|
<h5 id="org2e823bc"><span class="section-number-5">2.1.7.1</span> Electron repulsion integrals</h5>
|
|
<div class="outline-text-5" id="text-2-1-7-1">
|
|
<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;">$OMP END PARALLEL</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org366cb7a" class="outline-5">
|
|
<h5 id="org366cb7a"><span class="section-number-5">2.1.7.2</span> Reduced density matrix</h5>
|
|
<div class="outline-text-5" id="text-2-1-7-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-f90">rc = trexio_has_rdm_2e(f)
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">stop</span> <span style="color: #8b2252;">'No two-body density matrix in file'</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
rc = trexio_read_rdm_2e_size (f, size_max)
|
|
<span style="color: #a020f0;">if</span> (rc /= TREXIO_SUCCESS) <span style="color: #a020f0;">then</span>
|
|
<span style="color: #a020f0;">call</span> <span style="color: #0000ff;">trexio_string_of_error</span>(rc, err_msg)
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'Error reading number of 2-RDM elements: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">stop</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
|
|
offset = 0_8
|
|
!<span style="color: #b22222;">$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>
|
|
|
|
<div id="outline-container-org006858c" class="outline-4">
|
|
<h4 id="org006858c"><span class="section-number-4">2.1.8</span> Compute the energy</h4>
|
|
<div class="outline-text-4" id="text-2-1-8">
|
|
<p>
|
|
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
|
|
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>
|
|
|
|
<div id="outline-container-orgdb059f1" class="outline-4">
|
|
<h4 id="orgdb059f1"><span class="section-number-4">2.1.9</span> Terminate</h4>
|
|
<div class="outline-text-4" id="text-2-1-9">
|
|
<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 id="outline-container-org788ae8f" class="outline-3">
|
|
<h3 id="org788ae8f"><span class="section-number-3">2.2</span> Python</h3>
|
|
<div class="outline-text-3" id="text-2-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a020f0;">import</span> sys
|
|
<span style="color: #a020f0;">import</span> trexio
|
|
<span style="color: #a020f0;">import</span> numpy <span style="color: #a020f0;">as</span> np
|
|
|
|
<span style="color: #a0522d;">BUFSIZE</span> = 100000
|
|
</pre>
|
|
</div>
|
|
|
|
<p>
|
|
This program computes the energy as:
|
|
</p>
|
|
|
|
<p>
|
|
\[
|
|
E = E_{\text{NN}} + \sum_{ij} \gamma_{ij}\, \langle j | h | i \rangle\,
|
|
+\, \frac{1}{2} \sum_{ijkl} \Gamma_{ijkl}\, \langle k l | i j
|
|
\rangle\; \textrm{ with } \; 0 < i,j,k,l \le n
|
|
\]
|
|
One needs to read from the TREXIO file:
|
|
</p>
|
|
|
|
<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>
|
|
<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>
|
|
<dt>\(\Gamma_{ijkl}\)</dt><dd>The two-body reduced density matrix</dd>
|
|
<dt>\(\langle k l | i j \rangle\)</dt><dd>The electron repulsion integrals</dd>
|
|
</dl>
|
|
</div>
|
|
|
|
<div id="outline-container-org839c315" class="outline-4">
|
|
<h4 id="org839c315"><span class="section-number-4">2.2.1</span> Obtain the name of the TREXIO file from the command line, and open it for reading</h4>
|
|
<div class="outline-text-4" id="text-2-2-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a0522d;">filename</span> = sys.argv[1]
|
|
<span style="color: #a0522d;">f</span> = trexio.File(filename, <span style="color: #8b2252;">'r'</span>, trexio.TREXIO_AUTO)
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org617c079" class="outline-4">
|
|
<h4 id="org617c079"><span class="section-number-4">2.2.2</span> Read the nuclear repulsion energy</h4>
|
|
<div class="outline-text-4" id="text-2-2-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a0522d;">E_nn</span> = trexio.read_nucleus_repulsion(f)
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0bfcf25" class="outline-4">
|
|
<h4 id="org0bfcf25"><span class="section-number-4">2.2.3</span> Read the number of molecular orbitals</h4>
|
|
<div class="outline-text-4" id="text-2-2-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a0522d;">n</span> = trexio.read_mo_num(f)
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org3e8c412" class="outline-4">
|
|
<h4 id="org3e8c412"><span class="section-number-4">2.2.4</span> Read one-electron quantities</h4>
|
|
<div class="outline-text-4" id="text-2-2-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_mo_1e_int_core_hamiltonian(f):
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"No core hamiltonian in file"</span>)
|
|
sys.<span style="color: #008b8b;">exit</span>(-1)
|
|
|
|
<span style="color: #a0522d;">h0</span> = trexio.read_mo_1e_int_core_hamiltonian(f)
|
|
|
|
<span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_rdm_1e(f):
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"No 1e RDM in file"</span>)
|
|
sys.<span style="color: #008b8b;">exit</span>(-1)
|
|
|
|
<span style="color: #a0522d;">D</span> = trexio.read_rdm_1e(f)
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org53dee91" class="outline-4">
|
|
<h4 id="org53dee91"><span class="section-number-4">2.2.5</span> Read two-electron quantities</h4>
|
|
<div class="outline-text-4" id="text-2-2-5">
|
|
</div>
|
|
<div id="outline-container-orgfacc0aa" class="outline-5">
|
|
<h5 id="orgfacc0aa"><span class="section-number-5">2.2.5.1</span> Electron repulsion integrals</h5>
|
|
<div class="outline-text-5" id="text-2-2-5-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_mo_2e_int_eri(f):
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"No electron repulsion integrals in file"</span>)
|
|
sys.<span style="color: #008b8b;">exit</span>(-1)
|
|
|
|
<span style="color: #a0522d;">size_max</span> = trexio.read_mo_2e_int_eri_size(f)
|
|
|
|
<span style="color: #a0522d;">offset</span> = 0
|
|
<span style="color: #a0522d;">icount</span> = BUFSIZE
|
|
<span style="color: #a0522d;">feof</span> = <span style="color: #008b8b;">False</span>
|
|
<span style="color: #a0522d;">W</span> = np.zeros( (n,n,n,n) )
|
|
<span style="color: #a020f0;">while</span> <span style="color: #a020f0;">not</span> feof:
|
|
<span style="color: #a0522d;">buffer_index</span>, <span style="color: #a0522d;">buffer_values</span>, <span style="color: #a0522d;">icount</span>, <span style="color: #a0522d;">feof</span> = trexio.read_mo_2e_int_eri(f, offset, icount)
|
|
<span style="color: #a020f0;">for</span> m <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(icount):
|
|
<span style="color: #a0522d;">i</span>, <span style="color: #a0522d;">j</span>, <span style="color: #a0522d;">k</span>, <span style="color: #a0522d;">l</span> = buffer_index[m]
|
|
<span style="color: #a0522d;">W</span>[i,j,k,l] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[k,j,i,l] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[i,l,k,j] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[k,l,i,j] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[j,i,l,k] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[j,k,l,i] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[l,i,j,k] = buffer_values[m]
|
|
<span style="color: #a0522d;">W</span>[l,k,j,i] = buffer_values[m]
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgac750a9" class="outline-5">
|
|
<h5 id="orgac750a9"><span class="section-number-5">2.2.5.2</span> Reduced density matrix</h5>
|
|
<div class="outline-text-5" id="text-2-2-5-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a020f0;">if</span> <span style="color: #a020f0;">not</span> trexio.has_rdm_2e(f):
|
|
<span style="color: #a020f0;">print</span>(<span style="color: #8b2252;">"No two-body density matrix in file"</span>)
|
|
|
|
<span style="color: #a0522d;">offset</span> = 0
|
|
<span style="color: #a0522d;">icount</span> = BUFSIZE
|
|
<span style="color: #a0522d;">feof</span> = <span style="color: #008b8b;">False</span>
|
|
<span style="color: #a0522d;">G</span> = np.zeros( (n,n,n,n) )
|
|
<span style="color: #a020f0;">while</span> <span style="color: #a020f0;">not</span> feof:
|
|
<span style="color: #a0522d;">buffer_index</span>, <span style="color: #a0522d;">buffer_values</span>, <span style="color: #a0522d;">icount</span>, <span style="color: #a0522d;">feof</span> = trexio.read_rdm_2e(f, offset, icount)
|
|
<span style="color: #a020f0;">for</span> m <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(icount):
|
|
<span style="color: #a0522d;">i</span>, <span style="color: #a0522d;">j</span>, <span style="color: #a0522d;">k</span>, <span style="color: #a0522d;">l</span> = buffer_index[m]
|
|
<span style="color: #a0522d;">G</span>[i,j,k,l] = buffer_values[m]
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf50ad96" class="outline-4">
|
|
<h4 id="orgf50ad96"><span class="section-number-4">2.2.6</span> Compute the energy</h4>
|
|
<div class="outline-text-4" id="text-2-2-6">
|
|
<p>
|
|
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*}
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-python"><span style="color: #a0522d;">G</span> = np.reshape(G, (n*n, n*n) )
|
|
<span style="color: #a0522d;">W</span> = np.reshape(W, (n*n, n*n) )
|
|
<span style="color: #a0522d;">E</span> = E_nn
|
|
<span style="color: #a0522d;">E</span> += 0.5*<span style="color: #483d8b;">sum</span>( [ np.dot(G[:,l], W[:,l]) <span style="color: #a020f0;">for</span> l <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(n*n) ] )
|
|
<span style="color: #a0522d;">E</span> += <span style="color: #483d8b;">sum</span>( [ np.dot(D[:,l], h0[:,l]) <span style="color: #a020f0;">for</span> l <span style="color: #a020f0;">in</span> <span style="color: #483d8b;">range</span>(n) ] )
|
|
|
|
<span style="color: #a020f0;">print</span> (f<span style="color: #8b2252;">"Energy: {E}"</span>)
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge8a0de0" class="outline-2">
|
|
<h2 id="orge8a0de0"><span class="section-number-2">3</span> Reading determinants</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
</div>
|
|
<div id="outline-container-org2d425c8" class="outline-3">
|
|
<h3 id="org2d425c8"><span class="section-number-3">3.1</span> Fortran</h3>
|
|
<div class="outline-text-3" id="text-3-1">
|
|
<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>
|
|
|
|
<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>
|
|
|
|
|
|
<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>
|
|
|
|
rc = trexio_read_determinant_num(trex_determinant_file, ndet)
|
|
<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 determinant_num: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">stop</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'ndet'</span>, ndet
|
|
|
|
rc = trexio_get_int64_num(trex_determinant_file, int64_num)
|
|
<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 int64_num: '</span>//<span style="color: #a020f0;">trim</span>(err_msg)
|
|
<span style="color: #a020f0;">stop</span>
|
|
<span style="color: #a020f0;">end if</span>
|
|
<span style="color: #a020f0;">print</span> *, <span style="color: #8b2252;">'int64_num'</span>, int64_num
|
|
|
|
BUFSIZE = 1000_8
|
|
<span style="color: #a020f0;">allocate</span>(buffer(int64_num, 2, BUFSIZE))
|
|
<span style="color: #a020f0;">allocate</span>(orb_list_up(int64_num*64), orb_list_dn(int64_num*64))
|
|
|
|
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>
|
|
<span style="color: #a020f0;">end do</span>
|
|
|
|
<span style="color: #a020f0;">deallocate</span>(buffer, orb_list_dn, orb_list_up)
|
|
|
|
end
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX-CoE</p>
|
|
<p class="date">Created: 2024-03-13 Wed 13:26</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|