ase:atoms

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--- ase:atoms [2019/05/21 19:08] – [コンストラクタ] kimi
+++ ase:atoms [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 16: / 行 16: @@
 ===== get_atoms =====
-return the ncfile used for output
+return the atoms attached to a calculator()
 <code python>
 atoms = Atoms([Atom('H')])
@@ 行 24: / 行 24: @@
 ===== set_atoms =====
-set filename for the netcdf and text output for this calculation
+attach an atoms to the calculator and update the ncfile
 <code python>
 atoms = Atoms([Atom('H')])
@@ 行 30: / 行 30: @@
 jacapo.set_atoms(atoms)
 </code>
 ==== Parameters ====
-|nc | string | filename for netcdf file |
+| atoms | ASE.Atoms instance  |  計算対象のAtomsクラスインスタンス   |
-if the ncfile attached to the calculator is changing, the old
-file will be copied to the new file if it doesn not exist so
-that all the calculator details are preserved. Otherwise, the
-if the ncfile does not exist, it will get initialized.
-the text file will have the same basename as the ncfile, but
-with a .txt extension.

ase/atoms.1558433283.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)