SST Lab Dokuwiki Header header picture

ユーザ用ツール

サイト用ツール


ase:atoms

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)

get_atoms

return the atoms attached to a calculator()

atoms = Atoms([Atom('H')])
jacapo = Jacapo(atoms = atoms)
jacapo.get_atoms()

set_atoms

attach an atoms to the calculator and update the ncfile

atoms = Atoms([Atom('H')])
jacapo = Jacapo()
jacapo.set_atoms(atoms)

Parameters

atoms ASE.Atoms instance 計算対象のAtomsクラスインスタンス
ase/atoms.txt · 最終更新: 2019/05/21 19:11 by kimi