====== 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 |