# type: ignore from ase.data.g2_1_ref import convert from ase.data.g2_1_ref import atomization_vasp from ase.data.g2_1_ref import diatomic info = {} info['atomization energy'] = {} info['atomization energy'].update({'reference': convert(atomization_vasp, 0)}) info['atomization energy'].update({'PBE': convert(atomization_vasp, 2)}) info['atomization energy'].update({'PBE0': convert(atomization_vasp, 4)}) info['bondlength'] = {} info['bondlength'].update({'reference': convert(diatomic, 0)}) info['bondlength'].update({'PBE': convert(diatomic, 2)}) info['bondlength'].update({'PBE0': convert(diatomic, 4)})
# type: ignore from ase.data.g2_1_ref import convert from ase.data.g2_1_ref import atomization info = {} info['atomization energy'] = {} info['atomization energy'].update({'reference': convert(atomization, 0)}) info['atomization energy'].update({'LSD': convert(atomization, 1)}) info['atomization energy'].update({'PBE': convert(atomization, 2)}) info['atomization energy'].update({'RPBE': convert(atomization, 3)}) info['atomization energy'].update({'BLYP': convert(atomization, 4)})
from ase.data.g2_1_ref import convert from ase.data.g2_1_ref import atomization_vasp from ase.data.g2_1_ref import diatomic info = {} info['atomization energy'] = {} info['atomization energy'].update({'reference': convert(atomization_vasp, 0)}) info['atomization energy'].update({'PBE': convert(atomization_vasp, 1)}) info['atomization energy'].update({'PBE0': convert(atomization_vasp, 3)}) info['bondlength'] = {} info['bondlength'].update({'reference': convert(diatomic, 0)}) info['bondlength'].update({'PBE': convert(diatomic, 1)}) info['bondlength'].update({'PBE0': convert(diatomic, 3)})
from ase.data.g2_1_ref import convert from ase.data.g2_1_ref import atomization info = {} info['atomization energy'] = {} info['atomization energy'].update({'reference': convert(atomization, 0)}) info['atomization energy'].update({'LSD': convert(atomization, 1)}) info['atomization energy'].update({'PBE': convert(atomization, 2)}) info['atomization energy'].update({'RPBE': convert(atomization, 3)}) info['atomization energy'].update({'BLYP': convert(atomization, 4)})