def check_abs(x, y, eps):
return check(abs(x), abs(y), eps)
# Check confined boron atom
atom1 = AtomicDFT(
'B',
xc='LDA',
confinement=PowerConfinement(r0=2.9, s=2),
configuration='[He] 2s2 2p1',
valence=['2s', '2p'],
txt=None,
)
atom1.run()
ener = atom1.get_energy()
print('B -- Etot | %s' % check(ener, -23.079723850586106, eps_etot))
e_2s = atom1.get_epsilon('2s')
print('B -- E_2s | %s' % check(e_2s, 0.24990807910273996, eps))
e_2p = atom1.get_epsilon('2p')
print('B -- E_2p | %s' % check(e_2p, 0.47362603289831301, eps))
# Check confined hydrogen atom
atom2 = AtomicDFT(
'H',
xc='LDA',
confinement=PowerConfinement(r0=1.1, s=2),
configuration='1s1',
valence=['1s'],
txt=None,
)
#!/usr/bin/python3
from ase.units import Ha
from hotcent.atomic_dft import AtomicDFT
from hotcent.confinement import PowerConfinement
energies = {}
for occupation, kind in zip([2, 1, 3], ['neutral', 'cation', 'anion']):
atom = AtomicDFT(
'Si',
xc='LDA',
configuration='[Ne] 3s2 3p%d' % occupation,
valence=['3s', '3p'],
scalarrel=False,
# Add a very weak confinement potential to aid anion convergence:
confinement=PowerConfinement(r0=40., s=4),
)
atom.run()
energies[kind] = atom.get_energy()
EA = energies['neutral'] - energies['anion'] # the electron affinity
IE = energies['cation'] - energies['neutral'] # the ionization energy
U = IE - EA # the Hubbard value
print('=======================================')
for value, label in zip([EA, IE, U], ['EA', 'IE', 'U']):
print(label, '[Ha]:', value, '[eV]:', value * Ha)
