ase:atoms
文書の過去の版を表示しています。
Atomsクラスインスタンス
summary
atoms = Atoms([Atom('H')]) jacapo = Jacapo(atoms = atoms) jacapo.get_atoms() jacapo.set_atoms(atoms)
コンストラクタ
ASE.Atoms instance atoms is an ase.Atoms object that will be attached to this calculator.
atoms = Atoms([Atom('H')]) jacapo = Jacapo(atoms = atoms)
atoms get_atoms(self) set_atoms(self, atoms)
get_atoms
return the ncfile used for output
atoms = Atoms([Atom('H')]) jacapo = Jacapo(atoms = atoms) jacapo.get_atoms()
set_atoms
set filename for the netcdf and text output for this calculation
atoms = Atoms([Atom('H')]) jacapo = Jacapo() jacapo.set_atoms(atoms)
Parameters
nc | string | filename for netcdf file |
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.1558433263.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)