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--- abinitio:ase_atom [2022/08/23 21:26] – kimi
+++ abinitio:ase_atom [2022/08/24 11:03] (現在) – kimi
@@ 行 1: / 行 1: @@
-====== The Atom object ======
+====== ase.atom ======
-ASE defines a python class called ''Atom'' to setup and handle atoms in electronic structure and molecular simulations. From a python script, atoms can be created like this:
+<html><head><title>Python: module ase.atom</title></head><body bgcolor="#f0f0f8"><br>
+<p>
+<table summary="section" border="0" cellpadding="2" cellspacing="0" width="100%">
+<tbody>
+<tr>
+<td width="100%"><dl></dl>
+ <p>
+<table summary="section" border="0" cellpadding="2" cellspacing="0" width="100%">
+<tbody><tr bgcolor="#ffc8d8">
+<td colspan="3" valign="bottom">&nbsp;<br>
+<font color="#000000" face="helvetica, arial"><a name="Atom">class <strong>Atom</strong></a>(<a href="__builtin__.html#object">__builtin__.object</a>)</font></td></tr>
+<tr bgcolor="#ffc8d8"><td rowspan="2"><tt>&nbsp;&nbsp;&nbsp;</tt></td>
+<td colspan="2"><tt>Class&nbsp;for&nbsp;representing&nbsp;a&nbsp;single&nbsp;atom.<br>
+&nbsp;<br>
+Parameters:<br>
+&nbsp;<br>
+symbol:&nbsp;str&nbsp;or&nbsp;int<br>&nbsp;&nbsp;&nbsp;&nbsp;Can&nbsp;be&nbsp;a&nbsp;chemical&nbsp;symbol&nbsp;(str)&nbsp;or&nbsp;an&nbsp;atomic&nbsp;number&nbsp;(int).<br>
+position:&nbsp;sequence&nbsp;of&nbsp;3&nbsp;floats<br>
+&nbsp;&nbsp;&nbsp;&nbsp;Atomi&nbsp;position.<br>
+tag:&nbsp;int<br>
+&nbsp;&nbsp;&nbsp;&nbsp;Special&nbsp;purpose&nbsp;tag.<br>
+momentum:&nbsp;sequence&nbsp;of&nbsp;3&nbsp;floats<br>
+&nbsp;&nbsp;&nbsp;&nbsp;Momentum&nbsp;for&nbsp;atom.<br>
+mass:&nbsp;float<br>
+&nbsp;&nbsp;&nbsp;&nbsp;Atomic&nbsp;mass&nbsp;in&nbsp;atomic&nbsp;units.<br>
+magmom:&nbsp;float&nbsp;or&nbsp;3&nbsp;floats<br>
+&nbsp;&nbsp;&nbsp;&nbsp;Magnetic&nbsp;moment.<br>
+charge:&nbsp;float<br>
+&nbsp;&nbsp;&nbsp;&nbsp;Atomic&nbsp;charge.<br>&nbsp;</tt></td></tr>
+<tr><td>&nbsp;</td>
+<td width="100%">Methods defined here:<br>
+<dl><dt><a name="Atom-__init__"><strong>__init__</strong></a>(self, symbol<font color="#909090">='X'</font>, position<font color="#909090">=(0, 0, 0)</font>, tag<font color="#909090">=None</font>, momentum<font color="#909090">=None</font>, mass<font color="#909090">=None</font>, magmom<font color="#909090">=None</font>, charge<font color="#909090">=None</font>, atoms<font color="#909090">=None</font>, index<font color="#909090">=None</font>)</dt></dl><dl><dt><a name="Atom-__repr__"><strong>__repr__</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-cut_reference_to_atoms"><strong>cut_reference_to_atoms</strong></a>(self)</dt><dd><tt>Cut&nbsp;reference&nbsp;to&nbsp;atoms&nbsp;<a href="__builtin__.html#object">object</a>.</tt></dd></dl>
+<dl><dt><a name="Atom-delete"><strong>delete</strong></a>(self, name)</dt><dd><tt>Delete&nbsp;attribute.</tt></dd></dl>
+<dl><dt><a name="Atom-get"><strong>get</strong></a>(self, name)</dt><dd><tt>Get&nbsp;attribute,&nbsp;return&nbsp;default&nbsp;if&nbsp;not&nbsp;explicitely&nbsp;set.</tt></dd></dl>
+<dl><dt><a name="Atom-get_atomic_number"><strong>get_atomic_number</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_charge"><strong>get_charge</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_initial_magnetic_moment"><strong>get_initial_magnetic_moment</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_mass"><strong>get_mass</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_momentum"><strong>get_momentum</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_position"><strong>get_position</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_raw"><strong>get_raw</strong></a>(self, name)</dt><dd><tt>Get&nbsp;attribute,&nbsp;return&nbsp;None&nbsp;if&nbsp;not&nbsp;explicitely&nbsp;set.</tt></dd></dl>
+<dl><dt><a name="Atom-get_symbol"><strong>get_symbol</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-get_tag"><strong>get_tag</strong></a>(self)</dt></dl>
+<dl><dt><a name="Atom-set"><strong>set</strong></a>(self, name, value)</dt><dd><tt>Set&nbsp;attribute.</tt></dd></dl>
+<dl><dt><a name="Atom-set_atomic_number"><strong>set_atomic_number</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_charge"><strong>set_charge</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_initial_magnetic_moment"><strong>set_initial_magnetic_moment</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_mass"><strong>set_mass</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_momentum"><strong>set_momentum</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_position"><strong>set_position</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_symbol"><strong>set_symbol</strong></a>(self, value)</dt></dl>
+<dl><dt><a name="Atom-set_tag"><strong>set_tag</strong></a>(self, value)</dt></dl>
+<hr>
+Data descriptors defined here:<br>
+<dl><dt><strong>atoms</strong></dt>
+</dl>
+<dl><dt><strong>charge</strong></dt>
+<dd><tt>Atomic&nbsp;charge</tt></dd>
+</dl>
+<dl><dt><strong>data</strong></dt>
+</dl>
+<dl><dt><strong>index</strong></dt>
+</dl>
+<dl><dt><strong>magmom</strong></dt>
+<dd><tt>Initial&nbsp;magnetic&nbsp;moment</tt></dd>
+</dl>
+<dl><dt><strong>mass</strong></dt>
+<dd><tt>Atomic&nbsp;mass</tt></dd>
+</dl>
+<dl><dt><strong>momentum</strong></dt>
+<dd><tt>XYZ-momentum</tt></dd>
+</dl>
+<dl><dt><strong>number</strong></dt>
+<dd><tt>Atomic&nbsp;number</tt></dd>
+</dl>
+<dl><dt><strong>position</strong></dt>
+<dd><tt>XYZ-coordinates</tt></dd>
+</dl>
+<dl><dt><strong>symbol</strong></dt>
+<dd><tt>Chemical&nbsp;symbol</tt></dd>
+</dl>
+<dl><dt><strong>tag</strong></dt>
+<dd><tt>Integer&nbsp;tag</tt></dd>
+</dl>
+<dl><dt><strong>x</strong></dt>
+<dd><tt>X-coordinate</tt></dd>
+</dl>
+<dl><dt><strong>y</strong></dt>
+<dd><tt>Y-coordinate</tt></dd>
+</dl>
+<dl><dt><strong>z</strong></dt>
+<dd><tt>Z-coordinat</tt></dd>
+</dl>
+</td></tr></tbody></table></p></td></tr></tbody></table></p><p><br>
+</p></body></html>