ab_initio:jacapo_tutorial:lesson1
文書の過去の版を表示しています。
はじめてのJacapo
from ase import Atom, Atoms from ase.calculators.jacapo import Jacapo molecule1 = Atoms([Atom('C'), Atom('O', [1.2, 0, 0])], cell=(6, 6, 6), pbc = True) solver1 = Jacapo(nbands = 6, atoms = molecule1) print solver1.get_potential_energy()
ab_initio/jacapo_tutorial/lesson1.1558538708.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)