http://sstweb.ee.ous.ac.jp/ 2026-04-15T05:18:07+00:00 http://sstweb.ee.ous.ac.jp/ http://sstweb.ee.ous.ac.jp/lib/exe/fetch.php?media=wiki:logo.png text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ab_initio:jacapo_tutorial:lesson0&rev=1661229272&do=diff Jacapoサンプル このサンプルにはまだ実行できないものも含まれている。 Sample 1 #!/usr/bin/env python from ase import Atom, Atoms from ase.calculators.jacapo import Jacapo co = Atoms([Atom('C',[0,0,0]),Atom('O',[1.2,0,0])],cell=(6.,6.,6.),pbc=True) calc = Jacapo('sample1.nc',nbands=6,pw=350,ft=0.01,atoms=co) print co.get_potential_energy() print co.get_forces() text/html 2022-08-23T04:34:32+00:00 Anonymous (anonymous@undisclosed.example.com) http://sstweb.ee.ous.ac.jp/doku.php?id=ab_initio:jacapo_tutorial:lesson1&rev=1661229272&do=diff 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()