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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">TREXIO I/O library</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="#org6bfd9ff">1. Local functions</a>
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<ul>
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<li><a href="#orgf9421ab">1.1. Open file</a></li>
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<li><a href="#orgdd1c622">1.2. Electron</a></li>
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<li><a href="#org68d68d6">1.3. Nucleus</a>
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<ul>
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<li><a href="#org7749f1b">1.3.1. Number of nuclei</a></li>
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<li><a href="#orgbe9e0cb">1.3.2. Nuclear charges</a></li>
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<li><a href="#orgc60777f">1.3.3. Nuclear coordinates</a></li>
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</ul>
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</li>
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<li><a href="#orgff90674">1.4. Basis set and AOs</a>
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<ul>
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<li><a href="#org7a3529a">1.4.1. Basis set type</a></li>
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<li><a href="#orgff8c99b">1.4.2. Number of shells</a></li>
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<li><a href="#org283a1e7">1.4.3. Number of primitives</a></li>
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<li><a href="#org0b75ec8">1.4.4. Number of atomic orbitals</a></li>
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<li><a href="#orgfca4425">1.4.5. Nucleus<sub>index</sub> array</a></li>
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<li><a href="#org39f6d09">1.4.6. Number of shells per nucleus</a></li>
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<li><a href="#orgb2b0a36">1.4.7. Angular momentum</a></li>
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<li><a href="#org32b3ccd">1.4.8. Number of primitives per shell</a></li>
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<li><a href="#orgf1b130d">1.4.9. Indices of the primitives</a></li>
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<li><a href="#org8caac4c">1.4.10. Normalization of the shells</a></li>
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<li><a href="#org688b9cd">1.4.11. Exponents</a></li>
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<li><a href="#org8412f7a">1.4.12. Coefficients</a></li>
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<li><a href="#orga399c6d">1.4.13. Normalization of the primitivies</a></li>
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<li><a href="#org91fa49a">1.4.14. AO Normalization</a></li>
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</ul>
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</li>
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<li><a href="#org30faeac">1.5. Molecular orbitals</a>
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<ul>
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<li><a href="#org9433bf2">1.5.1. Number of MOs</a></li>
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<li><a href="#org09ad567">1.5.2. MO coefficients</a></li>
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</ul>
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</li>
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<li><a href="#org7a83c32">1.6. <span class="todo TODO">TODO</span> ECP</a></li>
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</ul>
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</li>
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<li><a href="#org125eb64">2. Read everything</a></li>
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<li><a href="#orge3c9e17">3. Test</a>
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<ul>
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<li>
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<ul>
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<li><a href="#org3eb8bdb">3.0.1. Electrons</a></li>
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<li><a href="#orgeceb2d5">3.0.2. Nuclei</a></li>
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<li><a href="#orgcfadbb4">3.0.3. Atomic basis</a></li>
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<li><a href="#org7fa02bb">3.0.4. MO Basis</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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</ul>
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</div>
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</div>
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<div id="outline-container-org6bfd9ff" class="outline-2">
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<h2 id="org6bfd9ff"><span class="section-number-2">1</span> Local functions</h2>
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<div class="outline-text-2" id="text-1">
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<p>
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|
Functions defined in this section are all local: they should not be
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exposed in the API. To identify them, we append <code>_X</code> to
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their name.
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</p>
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<p>
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Users are not able to call directly these functions, so by
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construction the context can't be <code>NULL</code>, hence we can check this
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with an <code>assert</code> statement.
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</p>
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<p>
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|
In the functions defined in this section, we use as local variables
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</p>
|
|
<ul class="org-ul">
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<li><code>rc</code>: the return code for QMCkl functions</li>
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<li><code>rcio</code>: the return code for TREXIO functions.</li>
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|
</ul>
|
|
</div>
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<div id="outline-container-orgf9421ab" class="outline-3">
|
|
<h3 id="orgf9421ab"><span class="section-number-3">1.1</span> Open file</h3>
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<div class="outline-text-3" id="text-1-1">
|
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<p>
|
|
We first define a helper function to open a file by first trying to
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use the TEXT back end, and then the HDF5 back end. If both
|
|
strategies fail, a <code>NULL</code> pointer is returned. This will allow to
|
|
open only once the file and call multiple small functions to read
|
|
groups of data by passing the <code>trexio_t</code> handle.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
<span style="color: #228b22;">trexio_t</span>* <span style="color: #0000ff;">qmckl_trexio_open_X</span>(<span style="color: #a020f0;">const</span> <span style="color: #228b22;">char</span>* <span style="color: #a0522d;">file_name</span>, <span style="color: #228b22;">qmckl_exit_code</span>* <span style="color: #a0522d;">rc</span>)
|
|
{
|
|
*rc = QMCKL_SUCCESS;
|
|
<span style="color: #228b22;">trexio_t</span>* <span style="color: #a0522d;">file</span> = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
file = trexio_open(file_name, <span style="color: #8b2252;">'r'</span>, TREXIO_TEXT, rc);
|
|
<span style="color: #a020f0;">if</span> (file != <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> file;
|
|
|
|
file = trexio_open(file_name, <span style="color: #8b2252;">'r'</span>, TREXIO_HDF5, rc);
|
|
<span style="color: #a020f0;">if</span> (file != <span style="color: #008b8b;">NULL</span>) <span style="color: #a020f0;">return</span> file;
|
|
|
|
*rc = QMCKL_FAILURE;
|
|
/* <span style="color: #b22222;">TODO</span>
|
|
<span style="color: #b22222;"> return qmckl_failwith( context,</span>
|
|
<span style="color: #b22222;"> QMCKL_FAILURE,</span>
|
|
<span style="color: #b22222;"> "trexio_read_electron_up_num",</span>
|
|
<span style="color: #b22222;"> trexio_string_of_error(rcio));</span>
|
|
*/
|
|
<span style="color: #a020f0;">return</span> <span style="color: #008b8b;">NULL</span>;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgdd1c622" class="outline-3">
|
|
<h3 id="orgdd1c622"><span class="section-number-3">1.2</span> Electron</h3>
|
|
<div class="outline-text-3" id="text-1-2">
|
|
<p>
|
|
In this section we read all the data into the electron data structure.
|
|
We read the number of up-spin and down-spin electrons.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_trexio_read_electron_X</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
|
{
|
|
assert (context != (<span style="color: #228b22;">qmckl_context</span>) 0);
|
|
assert (file != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rcio</span> = 0;
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span> = 0L;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">dn_num</span> = 0L;
|
|
|
|
rcio = trexio_read_electron_up_num_64(file, &up_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_electron_up_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
assert (up_num >= 0L);
|
|
|
|
rcio = trexio_read_electron_dn_num_64(file, &dn_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_electron_dn_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
assert (dn_num >= 0L);
|
|
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
rc = qmckl_set_electron_num(context, up_num, dn_num);
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org68d68d6" class="outline-3">
|
|
<h3 id="org68d68d6"><span class="section-number-3">1.3</span> Nucleus</h3>
|
|
<div class="outline-text-3" id="text-1-3">
|
|
<p>
|
|
In this section we read the number of nuclei, the molecular geometry and nuclear charges.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_trexio_read_nucleus_X</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
|
{
|
|
assert (context != (<span style="color: #228b22;">qmckl_context</span>) 0);
|
|
assert (file != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rcio</span> = 0;
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7749f1b" class="outline-4">
|
|
<h4 id="org7749f1b"><span class="section-number-4">1.3.1</span> Number of nuclei</h4>
|
|
<div class="outline-text-4" id="text-1-3-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
|
|
|
rcio = trexio_read_nucleus_num_64(file, &nucleus_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_nucleus_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
<span style="color: #0000ff;">assert</span> (nucleus_num > 0);
|
|
rc = qmckl_set_nucleus_num(context, nucleus_num);
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgbe9e0cb" class="outline-4">
|
|
<h4 id="orgbe9e0cb"><span class="section-number-4">1.3.2</span> Nuclear charges</h4>
|
|
<div class="outline-text-4" id="text-1-3-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_charge</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (nucl_charge == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_nucleus_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (nucl_charge != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_nucleus_charge"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num);
|
|
|
|
qmckl_free(context, nucl_charge);
|
|
nucl_charge = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgc60777f" class="outline-4">
|
|
<h4 id="orgc60777f"><span class="section-number-4">1.3.3</span> Nuclear coordinates</h4>
|
|
<div class="outline-text-4" id="text-1-3-3">
|
|
<p>
|
|
Now, we read the molecular geometry. It is stored in normal format
|
|
in the TREXIO file (<code>'N'</code>), so it will be automatically transposed internally.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = nucleus_num * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">nucl_coord</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (nucl_coord == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_nucleus_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (nucl_coord != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_nucleus_charge"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
rc = qmckl_set_nucleus_coord(context, <span style="color: #8b2252;">'N'</span>, nucl_coord, 3*nucleus_num);
|
|
|
|
qmckl_free(context, nucl_coord);
|
|
nucl_coord = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"> <span style="color: #0000ff;">assert</span> ( <span style="color: #228b22;">qmckl_nucleus_provided</span>(<span style="color: #a0522d;">context</span>) );
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgff90674" class="outline-3">
|
|
<h3 id="orgff90674"><span class="section-number-3">1.4</span> Basis set and AOs</h3>
|
|
<div class="outline-text-3" id="text-1-4">
|
|
<p>
|
|
In this section we read the atomic basis set and atomic orbitals.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_trexio_read_ao_X</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
|
{
|
|
assert (context != (<span style="color: #228b22;">qmckl_context</span>) 0);
|
|
assert (file != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rcio</span> = 0;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucleus_num</span> = 0L;
|
|
|
|
rc = qmckl_get_nucleus_num(context, &nucleus_num);
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7a3529a" class="outline-4">
|
|
<h4 id="org7a3529a"><span class="section-number-4">1.4.1</span> Basis set type</h4>
|
|
<div class="outline-text-4" id="text-1-4-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">MAX_STR_LEN</span> 1024
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">basis_type</span>[MAX_STR_LEN];
|
|
|
|
rcio = trexio_read_basis_type(file, basis_type, MAX_STR_LEN);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_type"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (basis_type[0] == <span style="color: #8b2252;">'G'</span>) {
|
|
rc = qmckl_set_ao_basis_type(context, basis_type[0]);
|
|
} <span style="color: #a020f0;">else</span> {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_type"</span>,
|
|
<span style="color: #8b2252;">"Invalid basis type"</span>);
|
|
}
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgff8c99b" class="outline-4">
|
|
<h4 id="orgff8c99b"><span class="section-number-4">1.4.2</span> Number of shells</h4>
|
|
<div class="outline-text-4" id="text-1-4-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span> = 0L;
|
|
|
|
rcio = trexio_read_basis_shell_num_64(file, &shell_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_shell_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
<span style="color: #0000ff;">assert</span> (shell_num > 0);
|
|
rc = qmckl_set_ao_basis_shell_num(context, shell_num);
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org283a1e7" class="outline-4">
|
|
<h4 id="org283a1e7"><span class="section-number-4">1.4.3</span> Number of primitives</h4>
|
|
<div class="outline-text-4" id="text-1-4-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span> = 0L;
|
|
|
|
rcio = trexio_read_basis_prim_num_64(file, &prim_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_prim_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
<span style="color: #0000ff;">assert</span> (prim_num > 0);
|
|
rc = qmckl_set_ao_basis_prim_num(context, prim_num);
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org0b75ec8" class="outline-4">
|
|
<h4 id="org0b75ec8"><span class="section-number-4">1.4.4</span> Number of atomic orbitals</h4>
|
|
<div class="outline-text-4" id="text-1-4-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0;
|
|
|
|
rcio = trexio_read_ao_num_64(file, &ao_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_ao_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
<span style="color: #0000ff;">assert</span> (ao_num > 0);
|
|
rc = qmckl_set_ao_basis_ao_num(context, ao_num);
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgfca4425" class="outline-4">
|
|
<h4 id="orgfca4425"><span class="section-number-4">1.4.5</span> Nucleus<sub>index</sub> array</h4>
|
|
<div class="outline-text-4" id="text-1-4-5">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (nucleus_index == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_nucleus_index_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (nucleus_index != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Allocate temporary array</span> */
|
|
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, nucleus_index);
|
|
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_nucleus_index_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read in the temporary array</span> */
|
|
rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, nucleus_index);
|
|
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_nucleus_index"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Reformat data</span> */
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=shell_num-1 ; i>=0 ; --i) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
|
<span style="color: #a020f0;">if</span> (k < 0 || k >= nucleus_num) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, nucleus_index);
|
|
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_nucleus_index"</span>,
|
|
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
|
}
|
|
nucleus_index[k] = i;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);
|
|
|
|
qmckl_free(context, nucleus_index);
|
|
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org39f6d09" class="outline-4">
|
|
<h4 id="org39f6d09"><span class="section-number-4">1.4.6</span> Number of shells per nucleus</h4>
|
|
<div class="outline-text-4" id="text-1-4-6">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = nucleus_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (nucleus_shell_num == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_nucleus_shell_num_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (nucleus_shell_num != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Allocate temporary array</span> */
|
|
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, nucleus_shell_num);
|
|
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_nucleus_shell_num_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
|
|
/* <span style="color: #b22222;">Read in the temporary array</span> */
|
|
rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, nucleus_shell_num);
|
|
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_nucleus_shell_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Reformat data</span> */
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucleus_num ; ++i) {
|
|
nucleus_shell_num[i] = 0;
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; ++i) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
|
<span style="color: #a020f0;">if</span> (k < 0 || k >= nucleus_num) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, nucleus_shell_num);
|
|
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_nucleus_shell_num"</span>,
|
|
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
|
}
|
|
nucleus_shell_num[k] += 1;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num);
|
|
|
|
qmckl_free(context, nucleus_shell_num);
|
|
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgb2b0a36" class="outline-4">
|
|
<h4 id="orgb2b0a36"><span class="section-number-4">1.4.7</span> Angular momentum</h4>
|
|
<div class="outline-text-4" id="text-1-4-7">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int32_t);
|
|
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span> = (<span style="color: #228b22;">int32_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (shell_ang_mom == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_ang_mom_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (shell_ang_mom != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_ang_mom);
|
|
shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_shell_ang_mom"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
|
|
|
|
qmckl_free(context, shell_ang_mom);
|
|
shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org32b3ccd" class="outline-4">
|
|
<h4 id="org32b3ccd"><span class="section-number-4">1.4.8</span> Number of primitives per shell</h4>
|
|
<div class="outline-text-4" id="text-1-4-8">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (shell_prim_num == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (shell_prim_num != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Allocate temporary array</span> */
|
|
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
|
qmckl_free(context, shell_prim_num);
|
|
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_prim_num);
|
|
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Reformat data</span> */
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; ++i) {
|
|
shell_prim_num[i] = 0;
|
|
}
|
|
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; ++i) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
|
<span style="color: #a020f0;">if</span> (k < 0 || k >= shell_num) {
|
|
qmckl_free(context, tmp_array);
|
|
qmckl_free(context, shell_prim_num);
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">msg</span>[128];
|
|
sprintf(&msg[0], <span style="color: #8b2252;">"Irrelevant data in TREXIO file: k = %d"</span>, k);
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_index"</span>,
|
|
&msg[0]);
|
|
}
|
|
shell_prim_num[k] += 1;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
|
|
|
qmckl_free(context, shell_prim_num);
|
|
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgf1b130d" class="outline-4">
|
|
<h4 id="orgf1b130d"><span class="section-number-4">1.4.9</span> Indices of the primitives</h4>
|
|
<div class="outline-text-4" id="text-1-4-9">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_index</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (shell_prim_index == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_prim_index_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (shell_prim_index != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Allocate temporary array</span> */
|
|
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(int64_t);
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">tmp_array</span> = (<span style="color: #228b22;">int64_t</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (tmp_array == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_prim_index_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (tmp_array != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_prim_index);
|
|
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_index"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Reformat data</span> */
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=prim_num-1 ; i>=0 ; --i) {
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span> = tmp_array[i];
|
|
<span style="color: #a020f0;">if</span> (k < 0 || k >= shell_num) {
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
qmckl_free(context, shell_prim_index);
|
|
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_shell_prim_index"</span>,
|
|
<span style="color: #8b2252;">"Irrelevant data in TREXIO file"</span>);
|
|
}
|
|
shell_prim_index[k] = i;
|
|
}
|
|
|
|
qmckl_free(context, tmp_array);
|
|
tmp_array = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
|
|
|
|
qmckl_free(context, shell_prim_index);
|
|
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8caac4c" class="outline-4">
|
|
<h4 id="org8caac4c"><span class="section-number-4">1.4.10</span> Normalization of the shells</h4>
|
|
<div class="outline-text-4" id="text-1-4-10">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = shell_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_factor</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (shell_factor == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_shell_factor_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (shell_factor != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, shell_factor);
|
|
shell_factor = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_shell_factor"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);
|
|
|
|
qmckl_free(context, shell_factor);
|
|
shell_factor = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org688b9cd" class="outline-4">
|
|
<h4 id="org688b9cd"><span class="section-number-4">1.4.11</span> Exponents</h4>
|
|
<div class="outline-text-4" id="text-1-4-11">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">exponent</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (exponent == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_exponent_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (exponent != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, exponent);
|
|
exponent = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_exponent"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);
|
|
|
|
qmckl_free(context, exponent);
|
|
exponent = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org8412f7a" class="outline-4">
|
|
<h4 id="org8412f7a"><span class="section-number-4">1.4.12</span> Coefficients</h4>
|
|
<div class="outline-text-4" id="text-1-4-12">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (coefficient == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_coefficient_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (coefficient != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, coefficient);
|
|
coefficient = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_coefficient"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);
|
|
|
|
qmckl_free(context, coefficient);
|
|
coefficient = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orga399c6d" class="outline-4">
|
|
<h4 id="orga399c6d"><span class="section-number-4">1.4.13</span> Normalization of the primitivies</h4>
|
|
<div class="outline-text-4" id="text-1-4-13">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = prim_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">prim_factor</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (prim_factor == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_basis_prim_factor_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (prim_factor != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, prim_factor);
|
|
prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_basis_prim_factor"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);
|
|
|
|
qmckl_free(context, prim_factor);
|
|
prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org91fa49a" class="outline-4">
|
|
<h4 id="org91fa49a"><span class="section-number-4">1.4.14</span> AO Normalization</h4>
|
|
<div class="outline-text-4" id="text-1-4-14">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
|
|
/* <span style="color: #b22222;">Allocate array for data</span> */
|
|
mem_info.size = ao_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">ao_normalization</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (ao_normalization == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_ao_normalization_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (ao_normalization != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
/* <span style="color: #b22222;">Read data</span> */
|
|
rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
qmckl_free(context, ao_normalization);
|
|
ao_normalization = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_ao_normalization"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
/* <span style="color: #b22222;">Store data</span> */
|
|
rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);
|
|
|
|
qmckl_free(context, ao_normalization);
|
|
ao_normalization = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org30faeac" class="outline-3">
|
|
<h3 id="org30faeac"><span class="section-number-3">1.5</span> Molecular orbitals</h3>
|
|
<div class="outline-text-3" id="text-1-5">
|
|
<p>
|
|
In this section we read the MO coefficients.
|
|
</p>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
<span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_trexio_read_mo_X</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">trexio_t</span>* <span style="color: #a020f0;">const</span> <span style="color: #a0522d;">file</span>)
|
|
{
|
|
assert (context != (<span style="color: #228b22;">qmckl_context</span>) 0);
|
|
assert (file != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">rcio</span> = 0;
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span> = 0L;
|
|
|
|
rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org9433bf2" class="outline-4">
|
|
<h4 id="org9433bf2"><span class="section-number-4">1.5.1</span> Number of MOs</h4>
|
|
<div class="outline-text-4" id="text-1-5-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span> = 0L;
|
|
|
|
rcio = trexio_read_mo_num_64(file, &mo_num);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_mo_num"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
<span style="color: #0000ff;">assert</span> (mo_num > 0);
|
|
rc = qmckl_set_mo_basis_mo_num(context, mo_num);
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org09ad567" class="outline-4">
|
|
<h4 id="org09ad567"><span class="section-number-4">1.5.2</span> MO coefficients</h4>
|
|
<div class="outline-text-4" id="text-1-5-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">{
|
|
<span style="color: #228b22;">qmckl_memory_info_struct</span> <span style="color: #a0522d;">mem_info</span> = qmckl_memory_info_struct_zero;
|
|
mem_info.size = ao_num * mo_num * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>);
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">mo_coef</span> = (<span style="color: #228b22;">double</span>*) qmckl_malloc(context, mem_info);
|
|
|
|
<span style="color: #a020f0;">if</span> (mo_coef == <span style="color: #008b8b;">NULL</span>) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_ALLOCATION_FAILED,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read_mo_X"</span>,
|
|
<span style="color: #008b8b;">NULL</span>);
|
|
}
|
|
|
|
assert (mo_coef != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
rcio = trexio_read_mo_coefficient_64(file, mo_coef);
|
|
<span style="color: #a020f0;">if</span> (rcio != TREXIO_SUCCESS) {
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"trexio_read_mo_coefficient"</span>,
|
|
trexio_string_of_error(rcio));
|
|
}
|
|
|
|
rc = qmckl_set_mo_basis_coefficient(context, mo_coef, ao_num*mo_num);
|
|
|
|
qmckl_free(context, mo_coef);
|
|
mo_coef = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS)
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
|
|
}
|
|
</pre>
|
|
</div>
|
|
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">
|
|
<span style="color: #a020f0;">return</span> QMCKL_SUCCESS;
|
|
}
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7a83c32" class="outline-3">
|
|
<h3 id="org7a83c32"><span class="section-number-3">1.6</span> <span class="todo TODO">TODO</span> ECP</h3>
|
|
</div>
|
|
</div>
|
|
<div id="outline-container-org125eb64" class="outline-2">
|
|
<h2 id="org125eb64"><span class="section-number-2">2</span> Read everything</h2>
|
|
<div class="outline-text-2" id="text-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span>
|
|
<span style="color: #0000ff;">qmckl_trexio_read</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;">file_name</span>,
|
|
<span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</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_trexio_read</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;">file_name</span>, <span style="color: #a020f0;">const</span> <span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">size_max</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_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">file_name_new</span>[size_max+1];
|
|
strncpy(file_name_new, file_name, size_max);
|
|
file_name_new[size_max] = <span style="color: #8b2252;">'\0'</span>;
|
|
|
|
<span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
<span style="color: #228b22;">trexio_t</span>* <span style="color: #a0522d;">file</span> = qmckl_trexio_open_X(file_name_new, &rc);
|
|
<span style="color: #a020f0;">if</span> (file == <span style="color: #008b8b;">NULL</span>) {
|
|
trexio_close(file);
|
|
<span style="color: #a020f0;">return</span> qmckl_failwith( context,
|
|
QMCKL_INVALID_ARG_2,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read"</span>,
|
|
trexio_string_of_error(rc));
|
|
}
|
|
|
|
assert (file != <span style="color: #008b8b;">NULL</span>);
|
|
|
|
rc = qmckl_trexio_read_electron_X(context, file);
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
rc = qmckl_trexio_read_nucleus_X(context, file);
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
rc = qmckl_trexio_read_ao_X(context, file);
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
rc = qmckl_trexio_read_mo_X(context, file);
|
|
<span style="color: #a020f0;">if</span> (rc != QMCKL_SUCCESS) {
|
|
trexio_close(file);
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
|
|
trexio_close(file);
|
|
file = <span style="color: #008b8b;">NULL</span>;
|
|
<span style="color: #483d8b;">#else</span>
|
|
|
|
rc = qmckl_failwith( context,
|
|
QMCKL_FAILURE,
|
|
<span style="color: #8b2252;">"qmckl_trexio_read"</span>,
|
|
<span style="color: #8b2252;">"QMCkl was compiled without TREXIO"</span>);
|
|
<span style="color: #483d8b;">#endif</span>
|
|
<span style="color: #a020f0;">return</span> rc;
|
|
}
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orge3c9e17" class="outline-2">
|
|
<h2 id="orge3c9e17"><span class="section-number-2">3</span> Test</h2>
|
|
<div class="outline-text-2" id="text-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c"><span style="color: #483d8b;">#ifdef</span> HAVE_TREXIO
|
|
|
|
<span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #a0522d;">rc</span>;
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">filename</span>[256];
|
|
|
|
<span style="color: #483d8b;">#if</span><span style="color: #483d8b;">n</span><span style="color: #483d8b;">def</span> QMCKL_TEST_DIR
|
|
<span style="color: #483d8b;">#error</span> <span style="color: #8b2252;">"QMCKL_TEST_DIR is not defined"</span>
|
|
<span style="color: #483d8b;">#endif</span>
|
|
|
|
<span style="color: #0000ff;">strncpy</span>(filename, QMCKL_TEST_DIR,255);
|
|
<span style="color: #0000ff;">strncat</span>(filename, <span style="color: #8b2252;">"/chbrclf"</span>, 255);
|
|
printf(<span style="color: #8b2252;">"Test file: %s\n"</span>, filename);
|
|
|
|
rc = qmckl_trexio_read(context, filename, 255);
|
|
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org3eb8bdb" class="outline-4">
|
|
<h4 id="org3eb8bdb"><span class="section-number-4">3.0.1</span> Electrons</h4>
|
|
<div class="outline-text-4" id="text-3-0-1">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Electrons\n"</span>);
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">up_num</span>, <span style="color: #a0522d;">dn_num</span>;
|
|
rc = qmckl_get_electron_up_num(context, &up_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #0000ff;">assert</span> (up_num == chbrclf_elec_up_num);
|
|
|
|
rc = qmckl_get_electron_down_num(context, &dn_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #0000ff;">assert</span> (dn_num == chbrclf_elec_dn_num);
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgeceb2d5" class="outline-4">
|
|
<h4 id="orgeceb2d5"><span class="section-number-4">3.0.2</span> Nuclei</h4>
|
|
<div class="outline-text-4" id="text-3-0-2">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Nuclei\n"</span>);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">nucl_num</span>;
|
|
rc = qmckl_get_nucleus_num(context, &nucl_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #0000ff;">assert</span> (nucl_num == chbrclf_nucl_num);
|
|
|
|
printf(<span style="color: #8b2252;">"Nuclear charges\n"</span>);
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">charge</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_nucleus_charge(context, charge, nucl_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; i++) {
|
|
assert (charge[i] == chbrclf_charge[i]);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(charge);
|
|
charge = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
printf(<span style="color: #8b2252;">"Nuclear coordinates\n"</span>);
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">coord</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * 3 * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_nucleus_coord(context, <span style="color: #8b2252;">'T'</span>, coord, 3*nucl_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #228b22;">int</span> <span style="color: #a0522d;">k</span>=0;
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">j</span>=0 ; j<3 ; ++j) {
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; ++i) {
|
|
// <span style="color: #b22222;">printf("%f %f\n", coord[k], chbrclf_nucl_coord[j][i]);</span>
|
|
assert (coord[k] == chbrclf_nucl_coord[j][i]);
|
|
++k;
|
|
}
|
|
}
|
|
<span style="color: #0000ff;">free</span>(coord);
|
|
coord = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-orgcfadbb4" class="outline-4">
|
|
<h4 id="orgcfadbb4"><span class="section-number-4">3.0.3</span> Atomic basis</h4>
|
|
<div class="outline-text-4" id="text-3-0-3">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"Atomic basis\n"</span>);
|
|
|
|
<span style="color: #228b22;">char</span> <span style="color: #a0522d;">basis_type</span>;
|
|
rc = qmckl_get_ao_basis_type(context, &basis_type);
|
|
<span style="color: #0000ff;">assert</span> (basis_type == <span style="color: #8b2252;">'G'</span>);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">shell_num</span>;
|
|
rc = qmckl_get_ao_basis_shell_num(context, &shell_num);
|
|
<span style="color: #0000ff;">assert</span> (shell_num == chbrclf_shell_num);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">prim_num</span>;
|
|
rc = qmckl_get_ao_basis_prim_num(context, &prim_num);
|
|
<span style="color: #0000ff;">assert</span> (prim_num == chbrclf_prim_num);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">ao_num</span>;
|
|
rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
|
|
<span style="color: #0000ff;">assert</span> (ao_num == chbrclf_ao_num);
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_index</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
|
rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, nucl_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; i++) {
|
|
assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(nucleus_index);
|
|
nucleus_index = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">nucleus_shell_num</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">nucl_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
|
rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<nucl_num ; i++) {
|
|
assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(nucleus_shell_num);
|
|
nucleus_shell_num = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">int32_t</span>* <span style="color: #a0522d;">shell_ang_mom</span> = (<span style="color: #228b22;">int32_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int32_t</span>));
|
|
rc = qmckl_get_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
|
assert (shell_ang_mom[i] == chbrclf_basis_shell_ang_mom[i]);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(shell_ang_mom);
|
|
shell_ang_mom = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_num</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
|
rc = qmckl_get_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
|
assert (shell_prim_num[i] == chbrclf_basis_shell_prim_num[i]);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(shell_prim_num);
|
|
shell_prim_num = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">int64_t</span>* <span style="color: #a0522d;">shell_prim_index</span> = (<span style="color: #228b22;">int64_t</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">int64_t</span>));
|
|
rc = qmckl_get_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
|
assert (shell_prim_index[i] == chbrclf_basis_shell_prim_index[i]);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(shell_prim_index);
|
|
shell_prim_index = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">shell_factor</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">shell_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_ao_basis_shell_factor(context, shell_factor, shell_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<shell_num ; i++) {
|
|
assert (fabs(shell_factor[i] - chbrclf_basis_shell_factor[i]) < 1.e-6);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(shell_factor);
|
|
shell_factor = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">exponent</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_ao_basis_exponent(context, exponent, prim_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; i++) {
|
|
assert (fabs((exponent[i] - chbrclf_basis_exponent[i])/chbrclf_basis_exponent[i]) < 1.e-7);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(exponent);
|
|
exponent = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">coefficient</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_ao_basis_coefficient(context, coefficient, prim_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; i++) {
|
|
assert (fabs((coefficient[i] - chbrclf_basis_coefficient[i])/chbrclf_basis_coefficient[i]) < 1.e-7);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(coefficient);
|
|
coefficient = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #228b22;">double</span>* <span style="color: #a0522d;">prim_factor</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">prim_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_ao_basis_prim_factor(context, prim_factor, prim_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<prim_num ; i++) {
|
|
assert (fabs((prim_factor[i] - chbrclf_basis_prim_factor[i])/chbrclf_basis_prim_factor[i]) < 1.e-7);
|
|
}
|
|
<span style="color: #0000ff;">free</span>(prim_factor);
|
|
prim_factor = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
<span style="color: #483d8b;">#endif</span>
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
|
|
<div id="outline-container-org7fa02bb" class="outline-4">
|
|
<h4 id="org7fa02bb"><span class="section-number-4">3.0.4</span> MO Basis</h4>
|
|
<div class="outline-text-4" id="text-3-0-4">
|
|
<div class="org-src-container">
|
|
<pre class="src src-c">printf(<span style="color: #8b2252;">"MOs\n"</span>);
|
|
|
|
<span style="color: #228b22;">int64_t</span> <span style="color: #a0522d;">mo_num</span>;
|
|
rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
|
|
<span style="color: #0000ff;">assert</span> (mo_num == chbrclf_mo_num);
|
|
|
|
printf(<span style="color: #8b2252;">"MO coefs\n"</span>);
|
|
<span style="color: #228b22;">double</span> * <span style="color: #a0522d;">mo_coef</span> = (<span style="color: #228b22;">double</span>*) <span style="color: #0000ff;">malloc</span> (<span style="color: #228b22;">ao_num</span> * <span style="color: #0000ff;">mo_num</span> * <span style="color: #a020f0;">sizeof</span>(<span style="color: #228b22;">double</span>));
|
|
rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
|
|
<span style="color: #0000ff;">qmckl_check</span>(context, rc);
|
|
<span style="color: #a020f0;">for</span> (<span style="color: #228b22;">int</span> <span style="color: #a0522d;">i</span>=0 ; i<ao_num * mo_num ; i++) {
|
|
printf(<span style="color: #8b2252;">"%d %e %e %e\n"</span>, i, mo_coef[i], chbrclf_mo_coef[i],
|
|
( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
|
|
assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
|
|
}
|
|
<span style="color: #0000ff;">free</span>(mo_coef);
|
|
charge = <span style="color: #008b8b;">NULL</span>;
|
|
|
|
</pre>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
</div>
|
|
<div id="postamble" class="status">
|
|
<p class="author">Author: TREX CoE</p>
|
|
<p class="date">Created: 2024-04-10 Wed 14:39</p>
|
|
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
|
</div>
|
|
</body>
|
|
</html>
|