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abinitio:ase_atoms_man

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--- abinitio:ase_atoms_man [2022/08/24 11:40] – [Data] kimi
+++ abinitio:ase_atoms_man [2022/08/24 11:43] (現在) – [Examples] kimi
@@ 行 76: / 行 76: @@
 ===== Examples =====
-<html>
+  * These three are equivalent:<code python>
-:<br>
+>>> d = 1.104  # N2 bondlength
-&nbsp;<br>
+>>> a = Atoms('N2', [(0, 0, 0), (0, 0, d)])
-These&nbsp;three&nbsp;are&nbsp;equivalent:<br>
+>>> a = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)])
-&nbsp;<br>
+>>> a = Atoms([Atom('N', (0, 0, 0)), Atom('N', (0, 0, d)])</code>
-&gt;&gt;&gt;&nbsp;d&nbsp;=&nbsp;1.104&nbsp;&nbsp;#&nbsp;N2&nbsp;bondlength<br>
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>('N2',&nbsp;[(0,&nbsp;0,&nbsp;0),&nbsp;(0,&nbsp;0,&nbsp;d)])<br>
+  * FCC gold:<code python>
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>(numbers=[7,&nbsp;7],&nbsp;positions=[(0,&nbsp;0,&nbsp;0),&nbsp;(0,&nbsp;0,&nbsp;d)])<br>
+>>> a = 4.05  # Gold lattice constant
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>([Atom('N',&nbsp;(0,&nbsp;0,&nbsp;0)),&nbsp;Atom('N',&nbsp;(0,&nbsp;0,&nbsp;d)])<br>
+>>> b = a / 2
-&nbsp;<br>
+>>> fcc = Atoms('Au',
-FCC&nbsp;gold:<br>
+...             cell=[(0, b, b), (b, 0, b), (b, b, 0)],
-&nbsp;<br>
+...             pbc=True)</code>
-&gt;&gt;&gt;&nbsp;a&nbsp;=&nbsp;4.05&nbsp;&nbsp;#&nbsp;Gold&nbsp;lattice&nbsp;constant<br>
-&gt;&gt;&gt;&nbsp;b&nbsp;=&nbsp;a&nbsp;/&nbsp;2<br>
+  * Hydrogen wire:<code python>
-&gt;&gt;&gt;&nbsp;fcc&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>('Au',<br>
+>>> d = 0.9  # H-H distance
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;cell=[(0,&nbsp;b,&nbsp;b),&nbsp;(b,&nbsp;0,&nbsp;b),&nbsp;(b,&nbsp;b,&nbsp;0)],<br>
+>>> L = 7.0
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pbc=True)<br>
+>>> h = Atoms('H', positions=[(0, L / 2, L / 2)],
-&nbsp;<br>
+...           cell=(d, L, L),
-Hydrogen&nbsp;wire:<br>
+...           pbc=(1, 0, 0))</code>
-&nbsp;<br>
-&gt;&gt;&gt;&nbsp;d&nbsp;=&nbsp;0.9&nbsp;&nbsp;#&nbsp;H-H&nbsp;distance<br>
-&gt;&gt;&gt;&nbsp;L&nbsp;=&nbsp;7.0<br>
-&gt;&gt;&gt;&nbsp;h&nbsp;=&nbsp;<a href="#Atoms">Atoms</a>('H',&nbsp;positions=[(0,&nbsp;L&nbsp;/&nbsp;2,&nbsp;L&nbsp;/&nbsp;2)],<br>
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;cell=(d,&nbsp;L,&nbsp;L),<br>
-...&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pbc=(1,&nbsp;0,&nbsp;0))<br>&nbsp;</tt></td></tr>
-<tr><td>&nbsp;</td>
-</html>
 ===== Method =====

abinitio/ase_atoms_man.1661308823.txt.gz · 最終更新: 2022/08/24 11:40 by kimi