https://turbogap.fi/wiki/index.php?action=history&feed=atom&title=E0E0 - Revision history2026-05-01T08:57:05ZRevision history for this page on the wikiMediaWiki 1.34.2https://turbogap.fi/wiki/index.php?title=E0&diff=102&oldid=prevMiguel Caro at 14:10, 18 July 20212021-07-18T14:10:13Z<p></p>
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<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">← Older revision</td>
<td colspan="2" style="background-color: #fff; color: #222; text-align: center;">Revision as of 14:10, 18 July 2021</td>
</tr><tr><td colspan="2" class="diff-lineno" id="mw-diff-left-l1" >Line 1:</td>
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<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div><del class="diffchange diffchange-inline">Energy </del>offset for all the <code>[[n_species]]</code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>[[gap_fit]]</code> contains the <code>e0</code> that will lead to '''TurboGAP''' and QUIP making the same prediction. The value of <code>e0</code> will not affect relative energies, unless the number of species changes between two calculations. In most situations this keyword can be omitted in the [[input file]]. The order in which the energies are specified must match the order in which the <code>[[species]]</code> are specified.</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div><ins class="diffchange diffchange-inline"><code>[[e0]]</code> sets the energy </ins>offset for all the <code>[[n_species]]</code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>[[gap_fit]]</code> contains the <code>e0</code> that will lead to '''TurboGAP''' and QUIP making the same prediction. The value of <code>e0</code> will not affect relative energies, unless the number of species changes between two calculations. In most situations this keyword can be omitted in the [[input file]]. The order in which the energies are specified must match the order in which the <code>[[species]]</code> are specified.</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>=== Summary ===</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div>=== Summary ===</div></td></tr>
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<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> [[n_species]] = 3</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> [[n_species]] = 3</div></td></tr>
<tr><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> [[species]] = H C O</div></td><td class='diff-marker'> </td><td style="background-color: #f8f9fa; color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #eaecf0; vertical-align: top; white-space: pre-wrap;"><div> [[species]] = H C O</div></td></tr>
<tr><td class='diff-marker'>−</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #ffe49c; vertical-align: top; white-space: pre-wrap;"><div> e0 = 0.5 1.2 0.3</div></td><td class='diff-marker'>+</td><td style="color: #222; font-size: 88%; border-style: solid; border-width: 1px 1px 1px 4px; border-radius: 0.33em; border-color: #a3d3ff; vertical-align: top; white-space: pre-wrap;"><div> <ins class="diffchange diffchange-inline">[[</ins>e0<ins class="diffchange diffchange-inline">]] </ins>= 0.5 1.2 0.3</div></td></tr>
</table>Miguel Carohttps://turbogap.fi/wiki/index.php?title=E0&diff=97&oldid=prevMiguel Caro: Created page with "Energy offset for all the <code>n_species</code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>gap_f..."2021-07-18T13:57:59Z<p>Created page with "Energy offset for all the <code><a href="/wiki/index.php/N_species" title="N species">n_species</a></code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>gap_f..."</p>
<p><b>New page</b></p><div>Energy offset for all the <code>[[n_species]]</code> atomic species in the simulation. This energy will be added to the GAP prediction. The XML file generated by <code>[[gap_fit]]</code> contains the <code>e0</code> that will lead to '''TurboGAP''' and QUIP making the same prediction. The value of <code>e0</code> will not affect relative energies, unless the number of species changes between two calculations. In most situations this keyword can be omitted in the [[input file]]. The order in which the energies are specified must match the order in which the <code>[[species]]</code> are specified.<br />
<br />
=== Summary ===<br />
<br />
{| class="wikitable"<br />
|+ Summary for <code>e0</code> keyword<br />
! style="text-align:left;"| Required/optional<br />
! style="text-align:left;"| Type<br />
! style="text-align:left;"| Accepted values<br />
! style="text-align:left;"| Default<br />
! style="text-align:left;"| See also<br />
|-<br />
| Optional<br />
| Real array with dimension <code>[[n_species]]</code><br />
| Any real array with dimension <code>[[n_species]]</code><br />
| 0. for all species<br />
| <code>[[species]]</code>, <code>[[n_species]]</code><br />
|}<br />
<br />
=== Example ===<br />
<br />
[[n_species]] = 3<br />
[[species]] = H C O<br />
e0 = 0.5 1.2 0.3</div>Miguel Caro