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<?xml version="1.0" encoding="ISO-8859-1"?>
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<title>./src/utils/etsf_io_tools.f90</title>
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<a name="robo_top_of_doc">ETSF_IO library - documentation pages</a>
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<div id="content">
<h3>TABLE OF CONTENTS</h3>
<ul>
<li><a href="#robo3">etsf_io_tools</a></li>
<ul>
<li><a href="#robo116">etsf_io_tools_get_atom_names</a></li>
<li><a href="#robo117">etsf_io_tools_get_time_reversal_symmetry</a></li>
<li><a href="#robo118">etsf_io_tools_set_time_reversal_symmetry</a></li>
</ul>
</ul>
<hr />
<a name="utils2fetsf5fio5ftools"></a>
<a name="robo3"></a><h2>etsf_io_tools</h2>

<p>[ <a href="#robo_top_of_doc">Top</a> ] [ <a href="../robo_modules.html#robo_top_of_doc">Modules</a> ]</p>
<p class="item_name">NAME</p>
<p>  <strong>etsf_io_tools</strong>
</p>
<p class="item_name">FUNCTION</p>
<p>  This module contains different non mandatory routines to handle internals
  from ETSF files. It actually contains:
</p>
<ul><li>  <a href="#robo116">etsf_io_tools_get_atom_names</a>(): a routine to read the three variables defining
                                    atoms and returning names informations as
                                    defined in the specifications.
</li>
</ul>
<p></p>

<hr />
<a name="etsf5fio5ftools2fetsf5fio5ftools5fget5fatom5fnames"></a>
<a name="robo116"></a><h2>etsf_io_tools_get_atom_names</h2>

<p>[ <a href="#robo_top_of_doc">Top</a> ] [ <a href="#robo3">etsf_io_tools</a> ] [ <a href="../robo_methods.html#robo_top_of_doc">Methods</a> ]</p>
<p class="item_name">NAME</p>
<p>  <strong>etsf_io_tools_get_atom_names</strong>
</p>
<p class="item_name">FUNCTION</p>
<p>  In the specifications, atom names can be read from these three variables:
  atomic_numbers, atom_species_names and chemical_symbols. The first listed
  variable is prefered. This routine is a convenient way to access to atom
  names directly, following specifications preferences.
</p>

<p>  The output argument @atom_numbers is set if the NetCDF variable 'atomic_numbers'
  is present, and @atom_names contains 'atom_species_names' or 'chemical_symbols'
  if present or a string equivalent to 'atomic_numbers' if not. Then a string
  representation is always available.
</p>
<p class="item_name">INPUTS</p>
<ul><li> ncid = 
     an opened NetCDF file with read access.
</li>
</ul>
<p></p>
<p class="item_name">OUTPUT</p>
<ul><li> atom_names = an allocated array to store the atom names (indexed by species).
</li>
<li> lstat = 
     return .true. if all the actions succeed.
</li>
<li> error_data &lt;type(<a href="../low_level/public_variables_f90.html#robo68">etsf_io_low_error</a>)&gt; = 
     contains the details of the error is @lstat is false.
</li>
<li> atom_numbers = &lt;optional&gt; a pointer to store the atomic numbers, it will be
                  associated only if 'atomic_numbers' variable is present.
</li>
</ul>
<p></p>
<p class="item_name">SOURCE</p>
<pre class="source">  <span class="keyword">subroutine</span> <strong>etsf_io_tools_get_atom_names</strong><span class="sign">(</span>ncid<span class="sign">,</span> atom_names<span class="sign">,</span> lstat<span class="sign">,</span> error_data<span class="sign">,</span> <span class="sign">&amp;</span>
       <span class="sign">&amp;</span> atom_numbers<span class="sign">)</span>
    <span class="keyword">integer</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">in</span><span class="sign">)</span>                        <span class="sign">:</span><span class="sign">:</span> ncid
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span> <span class="sign">=</span> etsf_charlen<span class="sign">)</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span> <span class="sign">:</span><span class="sign">:</span> atom_names<span class="sign">(</span><span class="sign">:</span><span class="sign">)</span>
    <span class="keyword">logical</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span>                       <span class="sign">:</span><span class="sign">:</span> lstat
    <span class="keyword">type</span><span class="sign">(</span><a href="../low_level/public_variables_f90.html#robo68">etsf_io_low_error</a><span class="sign">)</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span>       <span class="sign">:</span><span class="sign">:</span> error_data
    <span class="keyword">double</span> <span class="keyword">precision</span><span class="sign">,</span> <span class="keyword">pointer</span><span class="sign">,</span> <span class="keyword">optional</span>        <span class="sign">:</span><span class="sign">:</span> atom_numbers<span class="sign">(</span><span class="sign">:</span><span class="sign">)</span>

    <span class="comment">! Local variables</span>
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span> <span class="sign">=</span> <span class="sign">*</span><span class="sign">)</span><span class="sign">,</span> <span class="keyword">parameter</span>            <span class="sign">:</span><span class="sign">:</span> me <span class="sign">=</span> <span class="quote">"<strong>etsf_io_tools_get_atom_names</strong>"</span>
    <span class="keyword">logical</span>                                  <span class="sign">:</span><span class="sign">:</span> valid
    <span class="keyword">double</span> <span class="keyword">precision</span><span class="sign">,</span> <span class="keyword">pointer</span>                <span class="sign">:</span><span class="sign">:</span> my_atom_numbers<span class="sign">(</span><span class="sign">:</span><span class="sign">)</span>
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span><span class="sign">=</span>etsf_chemlen<span class="sign">)</span><span class="sign">,</span> <span class="keyword">allocatable</span> <span class="sign">:</span><span class="sign">:</span> symbols<span class="sign">(</span><span class="sign">:</span><span class="sign">)</span>
    <span class="keyword">integer</span>                                  <span class="sign">:</span><span class="sign">:</span> number_of_atom_species<span class="sign">,</span> i

    <span class="keyword">if</span> <span class="sign">(</span><span class="keyword">present</span><span class="sign">(</span>atom_numbers<span class="sign">)</span><span class="sign">)</span> <span class="keyword">then</span>
       atom_numbers <span class="sign">=</span><span class="sign">&gt;</span> <span class="keyword">null</span><span class="sign">(</span><span class="sign">)</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Read the array dimension.</span>
    <span class="keyword">call</span> <a href="../low_level/read_routines_f90.html#robo83">etsf_io_low_read_dim</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"number_of_atom_species"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> number_of_atom_species<span class="sign">,</span> lstat<span class="sign">,</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Check that argument size matches number_of_atoms.</span>
    <span class="keyword">if</span> <span class="sign">(</span>size<span class="sign">(</span>atom_names<span class="sign">)</span> <span class="sign">/</span><span class="sign">=</span> number_of_atom_species<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo72">etsf_io_low_error_set</a><span class="sign">(</span>error_data<span class="sign">,</span> ERROR_MODE_SPEC<span class="sign">,</span> ERROR_TYPE_ARG<span class="sign">,</span> me<span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> tgtname <span class="sign">=</span> <span class="quote">"atom_names"</span><span class="sign">,</span> errmess <span class="sign">=</span> <span class="quote">"wrong argument size."</span><span class="sign">)</span>
       lstat <span class="sign">=</span> <span class="sign">.</span><span class="keyword">false</span><span class="sign">.</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    valid <span class="sign">=</span> <span class="sign">.</span><span class="keyword">false</span><span class="sign">.</span>
    <span class="keyword">allocate</span><span class="sign">(</span>my_atom_numbers<span class="sign">(</span>number_of_atom_species<span class="sign">)</span><span class="sign">)</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo86">etsf_io_low_read_var</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"atomic_numbers"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> my_atom_numbers<span class="sign">,</span> lstat<span class="sign">,</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> error_data<span class="sign">%</span>access_mode_id <span class="sign">/</span><span class="sign">=</span> ERROR_MODE_INQ<span class="sign">)</span> <span class="keyword">then</span>
       <span class="comment">! Case where variable is found but has problems.</span>
       <span class="keyword">deallocate</span><span class="sign">(</span>my_atom_numbers<span class="sign">)</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">if</span> <span class="sign">(</span>lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="comment">! Ok, we have the informations we were looking for.</span>
       <span class="comment">! But we will try for better string description than figures.</span>
       <span class="keyword">do</span> i <span class="sign">=</span> 1<span class="sign">,</span> number_of_atom_species<span class="sign">,</span> 1
          <span class="keyword">write</span><span class="sign">(</span>atom_names<span class="sign">(</span>i<span class="sign">)</span><span class="sign">,</span> <span class="quote">"(F6.2)"</span><span class="sign">)</span> my_atom_numbers<span class="sign">(</span>i<span class="sign">)</span>
       <span class="keyword">end</span> <span class="keyword">do</span>
       <span class="keyword">if</span> <span class="sign">(</span><span class="keyword">present</span><span class="sign">(</span>atom_numbers<span class="sign">)</span><span class="sign">)</span> <span class="keyword">then</span>
          atom_numbers <span class="sign">=</span><span class="sign">&gt;</span> my_atom_numbers
       <span class="keyword">else</span>
          <span class="keyword">deallocate</span><span class="sign">(</span>my_atom_numbers<span class="sign">)</span>
       <span class="keyword">end</span> <span class="keyword">if</span>
       valid <span class="sign">=</span> <span class="sign">.</span><span class="keyword">true</span><span class="sign">.</span>
    <span class="keyword">else</span>
       <span class="keyword">deallocate</span><span class="sign">(</span>my_atom_numbers<span class="sign">)</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! 'atomic_numbers' was not found, try to fall back to 'atom_species_names'</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo86">etsf_io_low_read_var</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"atom_species_names"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> atom_names<span class="sign">,</span> etsf_charlen<span class="sign">,</span> lstat<span class="sign">,</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> error_data<span class="sign">%</span>access_mode_id <span class="sign">/</span><span class="sign">=</span> ERROR_MODE_INQ<span class="sign">)</span> <span class="keyword">then</span>
       <span class="comment">! Case where variable is found but has problems.</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">if</span> <span class="sign">(</span>lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="comment">! Ok, we have the informations we were looking for.</span>
       <span class="comment">! But we check that given values are not void.</span>
       valid <span class="sign">=</span> <span class="sign">.</span><span class="keyword">true</span><span class="sign">.</span>
       <span class="keyword">do</span> i <span class="sign">=</span> 1<span class="sign">,</span> number_of_atom_species<span class="sign">,</span> 1
          <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo133">strip</a><span class="sign">(</span>atom_names<span class="sign">(</span>i<span class="sign">)</span><span class="sign">)</span>
          valid <span class="sign">=</span> valid <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> <span class="sign">(</span><span class="keyword">trim</span><span class="sign">(</span>atom_names<span class="sign">(</span>i<span class="sign">)</span><span class="sign">)</span> <span class="sign">/</span><span class="sign">=</span> <span class="quote">""</span><span class="sign">)</span>
       <span class="keyword">end</span> <span class="keyword">do</span>
       <span class="keyword">if</span> <span class="sign">(</span>valid<span class="sign">)</span> <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! 'atomic_numbers' was not found, try to fall back to 'atom_species_names'</span>
    <span class="keyword">allocate</span><span class="sign">(</span>symbols<span class="sign">(</span>number_of_atom_species<span class="sign">)</span><span class="sign">)</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo86">etsf_io_low_read_var</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"chemical_symbols"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> symbols<span class="sign">,</span> etsf_chemlen<span class="sign">,</span> lstat<span class="sign">,</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> error_data<span class="sign">%</span>access_mode_id <span class="sign">/</span><span class="sign">=</span> ERROR_MODE_INQ<span class="sign">)</span> <span class="keyword">then</span>
       <span class="comment">! Case where variable is found but has problems.</span>
       <span class="keyword">deallocate</span><span class="sign">(</span>symbols<span class="sign">)</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">if</span> <span class="sign">(</span>lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="comment">! Ok, we have the informations we were looking for.</span>
       <span class="keyword">do</span> i <span class="sign">=</span> 1<span class="sign">,</span> number_of_atom_species<span class="sign">,</span> 1
          <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo133">strip</a><span class="sign">(</span>symbols<span class="sign">(</span>i<span class="sign">)</span><span class="sign">)</span>
          <span class="keyword">write</span><span class="sign">(</span>atom_names<span class="sign">(</span>i<span class="sign">)</span><span class="sign">,</span> <span class="quote">"(A)"</span><span class="sign">)</span> symbols<span class="sign">(</span>i<span class="sign">)</span>
       <span class="keyword">end</span> <span class="keyword">do</span>
       <span class="keyword">deallocate</span><span class="sign">(</span>symbols<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">deallocate</span><span class="sign">(</span>symbols<span class="sign">)</span>
    
    <span class="comment">! If nthing has worked, we raise an error.</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> <span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> valid<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo72">etsf_io_low_error_set</a><span class="sign">(</span>error_data<span class="sign">,</span> ERROR_MODE_INQ<span class="sign">,</span> ERROR_TYPE_VAR<span class="sign">,</span> me<span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> tgtname <span class="sign">=</span> <span class="quote">"atomic_numbers, atom_species_names, chemical_symbols"</span><span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> errmess <span class="sign">=</span> <span class="quote">"no variable exists, can't get atom names."</span><span class="sign">)</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
  <span class="keyword">end</span> <span class="keyword">subroutine</span> <strong>etsf_io_tools_get_atom_names</strong>
</pre>

<hr />
<a name="etsf5fio5ftools2fetsf5fio5ftools5fget5ftime5freversal5fsymmetry"></a>
<a name="robo117"></a><h2>etsf_io_tools_get_time_reversal_symmetry</h2>

<p>[ <a href="#robo_top_of_doc">Top</a> ] [ <a href="#robo3">etsf_io_tools</a> ] [ <a href="../robo_methods.html#robo_top_of_doc">Methods</a> ]</p>
<p class="item_name">NAME</p>
<p>  <strong>etsf_io_tools_get_time_reversal_symmetry</strong>
</p>
<p class="item_name">FUNCTION</p>
<p>  In the specifications, an attribute can be set to describe if
  the basis set informations have been reduced using the time reversal symmetry
  at Gamma point in the case of plane wave basis sets. This routine poll the given
  file, check that the basis set is plane waves and check that the attribute is set
  coherently between variables.
</p>
<p class="item_name">INPUTS</p>
<ul><li> ncid = an opened NetCDF file with read access.
</li>
</ul>
<p></p>
<p class="item_name">OUTPUT</p>
<ul><li> symmetry = .false. if the symmetry is not used.
</li>
<li> lstat = 
     return .true. if all the actions succeed (especially checks).
</li>
<li> error_data &lt;type(<a href="../low_level/public_variables_f90.html#robo68">etsf_io_low_error</a>)&gt; = 
     contains the details of the error is @lstat is false.
</li>
</ul>
<p></p>
<p class="item_name">SOURCE</p>
<pre class="source">  <span class="keyword">subroutine</span> <strong>etsf_io_tools_get_time_reversal_symmetry</strong><span class="sign">(</span>ncid<span class="sign">,</span> symmetry<span class="sign">,</span> <span class="sign">&amp;</span>
       <span class="sign">&amp;</span> lstat<span class="sign">,</span> error_data<span class="sign">)</span>
    <span class="keyword">integer</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">in</span><span class="sign">)</span>                        <span class="sign">:</span><span class="sign">:</span> ncid
    <span class="keyword">logical</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span>                       <span class="sign">:</span><span class="sign">:</span> lstat<span class="sign">,</span> symmetry
    <span class="keyword">type</span><span class="sign">(</span><a href="../low_level/public_variables_f90.html#robo68">etsf_io_low_error</a><span class="sign">)</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span>       <span class="sign">:</span><span class="sign">:</span> error_data

    <span class="comment">! Local variables</span>
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span> <span class="sign">=</span> <span class="sign">*</span><span class="sign">)</span><span class="sign">,</span> <span class="keyword">parameter</span> <span class="sign">:</span><span class="sign">:</span> me <span class="sign">=</span> <span class="quote">"<strong>etsf_io_tools_get_time_reversal_symmetry</strong>"</span>
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span> <span class="sign">=</span> etsf_charlen<span class="sign">)</span> <span class="sign">:</span><span class="sign">:</span> basis<span class="sign">,</span> att1<span class="sign">,</span> att2

    <span class="comment">! Read the basis set definition.</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo86">etsf_io_low_read_var</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"basis_set"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> basis<span class="sign">,</span> etsf_charlen<span class="sign">,</span> lstat<span class="sign">,</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo133">strip</a><span class="sign">(</span>basis<span class="sign">)</span>

    <span class="comment">! Check that basis set is indeed plane waves.</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="keyword">trim</span><span class="sign">(</span>basis<span class="sign">)</span> <span class="sign">/</span><span class="sign">=</span> <span class="quote">"plane_waves"</span><span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo72">etsf_io_low_error_set</a><span class="sign">(</span>error_data<span class="sign">,</span> ERROR_MODE_SPEC<span class="sign">,</span> ERROR_TYPE_ATT<span class="sign">,</span> me<span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> tgtname <span class="sign">=</span> <span class="quote">"basis_set"</span><span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> errmess <span class="sign">=</span> <span class="quote">"time reversal is only associated to plane wave basis sets."</span><span class="sign">)</span>
       lstat <span class="sign">=</span> <span class="sign">.</span><span class="keyword">false</span><span class="sign">.</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Read the two attributes for reduced_coordinates_of_plane_waves and</span>
    <span class="comment">! coefficients_of_wavefunctions.</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo82">etsf_io_low_read_att</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"reduced_coordinates_of_plane_waves"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> <span class="quote">"use_time_reversal_at_gamma"</span><span class="sign">,</span> etsf_charlen<span class="sign">,</span> att1<span class="sign">,</span> lstat<span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> error_data<span class="sign">%</span>access_mode_id <span class="sign">/</span><span class="sign">=</span> ERROR_MODE_INQ <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> error_data<span class="sign">%</span>target_type_id <span class="sign">/</span><span class="sign">=</span> ERROR_TYPE_ATT<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">else</span>
       <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span>lstat<span class="sign">)</span> <span class="keyword">write</span><span class="sign">(</span>att1<span class="sign">,</span> <span class="quote">"(A)"</span><span class="sign">)</span> <span class="quote">"no"</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo82">etsf_io_low_read_att</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"coefficients_of_wavefunctions"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> <span class="quote">"use_time_reversal_at_gamma"</span><span class="sign">,</span> etsf_charlen<span class="sign">,</span> att2<span class="sign">,</span> lstat<span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> error_data<span class="sign">%</span>access_mode_id <span class="sign">/</span><span class="sign">=</span> ERROR_MODE_INQ <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> error_data<span class="sign">%</span>target_type_id <span class="sign">/</span><span class="sign">=</span> ERROR_TYPE_ATT<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">else</span>
       <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span>lstat<span class="sign">)</span> <span class="keyword">write</span><span class="sign">(</span>att2<span class="sign">,</span> <span class="quote">"(A)"</span><span class="sign">)</span> <span class="quote">"no"</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Check the consistency of the values.</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span><span class="sign">(</span>att1<span class="sign">(</span>1<span class="sign">:</span>1<span class="sign">)</span> <span class="sign">=</span><span class="sign">=</span> <span class="quote">"n"</span> <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> att2<span class="sign">(</span>1<span class="sign">:</span>1<span class="sign">)</span> <span class="sign">=</span><span class="sign">=</span> <span class="quote">"n"</span><span class="sign">)</span> <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> <span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span><span class="sign">(</span>att1<span class="sign">(</span>1<span class="sign">:</span>2<span class="sign">)</span> <span class="sign">=</span><span class="sign">=</span> <span class="quote">"y"</span> <span class="sign">.</span><span class="keyword">and</span><span class="sign">.</span> att2<span class="sign">(</span>1<span class="sign">:</span>1<span class="sign">)</span> <span class="sign">=</span><span class="sign">=</span> <span class="quote">"y"</span><span class="sign">)</span><span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo72">etsf_io_low_error_set</a><span class="sign">(</span>error_data<span class="sign">,</span> ERROR_MODE_SPEC<span class="sign">,</span> ERROR_TYPE_ATT<span class="sign">,</span> me<span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> tgtname <span class="sign">=</span> <span class="quote">"use_time_reversal_at_gamma"</span><span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> errmess <span class="sign">=</span> <span class="quote">"attributes use_time_reversal_at_gamma have wrong values."</span><span class="sign">)</span>
       lstat <span class="sign">=</span> <span class="sign">.</span><span class="keyword">false</span><span class="sign">.</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Everything is OK, we return.</span>
    symmetry <span class="sign">=</span> <span class="sign">(</span>att1<span class="sign">(</span>1<span class="sign">:</span>1<span class="sign">)</span> <span class="sign">=</span><span class="sign">=</span> <span class="quote">"y"</span><span class="sign">)</span>
    lstat <span class="sign">=</span><span class="sign">.</span><span class="keyword">true</span><span class="sign">.</span>
  <span class="keyword">end</span> <span class="keyword">subroutine</span> <strong>etsf_io_tools_get_time_reversal_symmetry</strong>
</pre>

<hr />
<a name="etsf5fio5ftools2fetsf5fio5ftools5fset5ftime5freversal5fsymmetry"></a>
<a name="robo118"></a><h2>etsf_io_tools_set_time_reversal_symmetry</h2>

<p>[ <a href="#robo_top_of_doc">Top</a> ] [ <a href="#robo3">etsf_io_tools</a> ] [ <a href="../robo_methods.html#robo_top_of_doc">Methods</a> ]</p>
<p class="item_name">NAME</p>
<p>  <strong>etsf_io_tools_set_time_reversal_symmetry</strong>
</p>
<p class="item_name">FUNCTION</p>
<p>  In the specifications, an attribute can be set to describe if
  the basis set informations have been reduced using the time reversal symmetry
  at Gamma point in the case of plane wave basis sets. This routine set the given
  value and check that the basis set is plane waves.
</p>

<p>  The file will be put in define mode.
</p>
<p class="item_name">INPUTS</p>
<ul><li> ncid = an opened NetCDF file with write access.
</li>
<li> symmetry = the symmetry status.
</li>
</ul>
<p></p>
<p class="item_name">OUTPUT</p>
<ul><li> lstat = 
     return .true. if all the actions succeed (especially checks).
</li>
<li> error_data &lt;type(<a href="../low_level/public_variables_f90.html#robo68">etsf_io_low_error</a>)&gt; = 
     contains the details of the error is @lstat is false.
</li>
</ul>
<p></p>
<p class="item_name">SOURCE</p>
<pre class="source">  <span class="keyword">subroutine</span> <strong>etsf_io_tools_set_time_reversal_symmetry</strong><span class="sign">(</span>ncid<span class="sign">,</span> symmetry<span class="sign">,</span> <span class="sign">&amp;</span>
       <span class="sign">&amp;</span> lstat<span class="sign">,</span> error_data<span class="sign">)</span>
    <span class="keyword">integer</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">in</span><span class="sign">)</span>                        <span class="sign">:</span><span class="sign">:</span> ncid
    <span class="keyword">logical</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">in</span><span class="sign">)</span>                        <span class="sign">:</span><span class="sign">:</span> symmetry
    <span class="keyword">logical</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span>                       <span class="sign">:</span><span class="sign">:</span> lstat
    <span class="keyword">type</span><span class="sign">(</span><a href="../low_level/public_variables_f90.html#robo68">etsf_io_low_error</a><span class="sign">)</span><span class="sign">,</span> <span class="keyword">intent</span><span class="sign">(</span><span class="keyword">out</span><span class="sign">)</span>       <span class="sign">:</span><span class="sign">:</span> error_data

    <span class="comment">! Local variables</span>
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span> <span class="sign">=</span> <span class="sign">*</span><span class="sign">)</span><span class="sign">,</span> <span class="keyword">parameter</span> <span class="sign">:</span><span class="sign">:</span> me <span class="sign">=</span> <span class="quote">"<strong>etsf_io_tools_set_time_reversal_symmetry</strong>"</span>
    <span class="keyword">character</span><span class="sign">(</span><span class="keyword">len</span> <span class="sign">=</span> etsf_charlen<span class="sign">)</span> <span class="sign">:</span><span class="sign">:</span> basis<span class="sign">,</span> att

    <span class="comment">! Read the basis set definition.</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo86">etsf_io_low_read_var</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"basis_set"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> basis<span class="sign">,</span> etsf_charlen<span class="sign">,</span> lstat<span class="sign">,</span> error_data <span class="sign">=</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo133">strip</a><span class="sign">(</span>basis<span class="sign">)</span>

    <span class="comment">! Check that basis set is indeed plane waves.</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="keyword">trim</span><span class="sign">(</span>basis<span class="sign">)</span> <span class="sign">/</span><span class="sign">=</span> <span class="quote">"plane_waves"</span><span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo72">etsf_io_low_error_set</a><span class="sign">(</span>error_data<span class="sign">,</span> ERROR_MODE_SPEC<span class="sign">,</span> ERROR_TYPE_ATT<span class="sign">,</span> me<span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> tgtname <span class="sign">=</span> <span class="quote">"basis_set"</span><span class="sign">,</span> <span class="sign">&amp;</span>
            <span class="sign">&amp;</span> errmess <span class="sign">=</span> <span class="quote">"time reversal is only associated to plane wave basis sets."</span><span class="sign">)</span>
       lstat <span class="sign">=</span> <span class="sign">.</span><span class="keyword">false</span><span class="sign">.</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! We switch to define mode.</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo88">etsf_io_low_set_define_mode</a><span class="sign">(</span>ncid<span class="sign">,</span> lstat<span class="sign">,</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Write the two attributes for reduced_coordinates_of_plane_waves and</span>
    <span class="comment">! coefficients_of_wavefunctions.</span>
    <span class="keyword">if</span> <span class="sign">(</span>symmetry<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">write</span><span class="sign">(</span>att<span class="sign">,</span> <span class="quote">"(A)"</span><span class="sign">)</span> <span class="quote">"yes"</span>
    <span class="keyword">else</span>
       <span class="keyword">write</span><span class="sign">(</span>att<span class="sign">,</span> <span class="quote">"(A)"</span><span class="sign">)</span> <span class="quote">"no"</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo96">etsf_io_low_write_att</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"reduced_coordinates_of_plane_waves"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> <span class="quote">"use_time_reversal_at_gamma"</span><span class="sign">,</span> att<span class="sign">,</span> lstat<span class="sign">,</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>
    <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo96">etsf_io_low_write_att</a><span class="sign">(</span>ncid<span class="sign">,</span> <span class="quote">"coefficients_of_wavefunctions"</span><span class="sign">,</span> <span class="sign">&amp;</span>
         <span class="sign">&amp;</span> <span class="quote">"use_time_reversal_at_gamma"</span><span class="sign">,</span> att<span class="sign">,</span> lstat<span class="sign">,</span> error_data<span class="sign">)</span>
    <span class="keyword">if</span> <span class="sign">(</span><span class="sign">.</span><span class="keyword">not</span><span class="sign">.</span> lstat<span class="sign">)</span> <span class="keyword">then</span>
       <span class="keyword">call</span> <a href="../low_level/etsf_io_low_level_f90.html#robo74">etsf_io_low_error_update</a><span class="sign">(</span>error_data<span class="sign">,</span> me<span class="sign">)</span>
       <span class="keyword">return</span>
    <span class="keyword">end</span> <span class="keyword">if</span>

    <span class="comment">! Everything is OK, we return.</span>
    lstat <span class="sign">=</span><span class="sign">.</span><span class="keyword">true</span><span class="sign">.</span>
  <span class="keyword">end</span> <span class="keyword">subroutine</span> <strong>etsf_io_tools_set_time_reversal_symmetry</strong>
</pre>

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