abinitio:ase_atom_man
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次のリビジョン | 前のリビジョン | ||
abinitio:ase_atom_man [2022/08/24 11:08] – 作成 kimi | abinitio:ase_atom_man [2022/08/24 11:25] (現在) – [class Atom] kimi | ||
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- | < | + | ====== Atom Object ====== |
- | <p> | + | Class for representing a single atom. |
+ | ===== Parameters ===== | ||
+ | ^symbol |str or int |Can be a chemical symbol (str) or an atomic number (int). | | ||
+ | ^position |sequence of 3 floats |Atomi position. | | ||
+ | ^tag |int |Special purpose tag. | | ||
+ | ^momentum |sequence of 3 floats |Momentum for atom. | | ||
+ | ^mass |float |Atomic mass in atomic units. | | ||
+ | ^magmom |float or 3 floats |Magnetic moment. | | ||
+ | ^charge |float |Atomic charge. | ||
+ | |||
+ | ===== Methods ===== | ||
+ | |||
+ | |||
+ | <html> | ||
<table summary=" | <table summary=" | ||
< | < | ||
- | | ||
<tr> | <tr> | ||
- | <td width=" | + | |
- | < | + | <td width=" |
- | <table summary=" | + | |
- | < | + | |
- | <td colspan=" | + | |
- | <font color="# | + | |
- | + | ||
- | <tr bgcolor="# | + | |
- | <td colspan=" | + | |
- | & | + | |
- | Parameters:< | + | |
- | & | + | |
- | symbol:& | + | |
- | position:& | + | |
- | & | + | |
- | tag:& | + | |
- | & | + | |
- | momentum:& | + | |
- | & | + | |
- | mass:& | + | |
- | & | + | |
- | magmom:& | + | |
- | & | + | |
- | charge:& | + | |
- | & | + | |
- | < | + | |
- | <td width=" | + | |
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</dl> | </dl> | ||
</ | </ | ||
- | </p></ | + | </p> |
+ | </ |
abinitio/ase_atom_man.1661306920.txt.gz · 最終更新: 2022/08/24 11:08 by kimi