Esempi in Python per convert

Esempio n. 1

File: g2_1_ref_g03.py Progetto: maurergroup/ase_local

# 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)})

Esempio n. 2

# 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)})

Esempio n. 3

File: g2_1_ref_vasp.py Progetto: JConwayAWT/PGSS14CC

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)})

Esempio n. 4

File: g2_1_ref_wien97.py Progetto: JConwayAWT/PGSS14CC

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)})