====== 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 |