abinitio:ase_atoms_man
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abinitio:ase_atoms_man [2022/08/24 11:36] – [Data] kimi | abinitio:ase_atoms_man [2022/08/24 11:43] (現在) – [Examples] kimi | ||
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===== Examples ===== | ===== Examples ===== | ||
- | < | + | * These three are equivalent:< |
- | :< | + | >>> |
- | & | + | >>> a = Atoms(' |
- | These three are equivalent:< | + | >>> a = Atoms(numbers=[7, |
- | & | + | >>> a = Atoms([Atom(' |
- | & | + | |
- | & | + | |
- | & | + | >>> |
- | & | + | >>> b = a / 2 |
- | & | + | >>> fcc = Atoms(' |
- | FCC gold:<br> | + | ... |
- | & | + | ... |
- | & | + | |
- | & | + | |
- | & | + | >>> |
- | ...& | + | >>> L = 7.0 |
- | ...& | + | >>> h = Atoms(' |
- | & | + | ... |
- | Hydrogen wire:<br> | + | ... |
- | & | + | |
- | & | + | |
- | & | + | |
- | & | + | |
- | ...& | + | |
- | ...& | + | |
- | < | + | |
- | </html> | + | |
===== Method ===== | ===== Method ===== | ||
行 504: | 行 496: | ||
</ | </ | ||
===== Data ===== | ===== Data ===== | ||
- | < | + | ^calc |Calculator object. | |
+ | ^cell |Attribute for direct manipulation of the unit cell. | | ||
+ | ^constraints |Constraints of the atoms. | | ||
+ | ^numbers |Attribute for direct manipulation of the atomic numbers. | | ||
+ | ^pbc |Attribute for direct manipulation of the periodic boundary condition flags. | | ||
+ | ^positions |Attribute for direct manipulation of the positions. | | ||
- | descriptors defined here:< | + | Data and other attributes defined here: |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | < | + | |
- | </ | + | |
- | < | + | |
- | Data and other attributes defined here:< | + | |
- | < | + | |
- | </ | ||
- | <table summary=" | ||
- | < | ||
- | <td colspan=" | ||
- | </ | ||
==== Data ==== | ==== Data ==== | ||
<code python> | <code python> | ||
- | atomic_masses= array([ | + | atomic_masses= array([0., 1.00794, 4.0026, 6. ... nan, nan, nan, nan]) |
atomic_numbers = {' | atomic_numbers = {' | ||
chemical_symbols = [' | chemical_symbols = [' | ||
+ | </ |
abinitio/ase_atoms_man.txt · 最終更新: 2022/08/24 11:43 by kimi