from ase.units import Ha
from hotcent.atomic_dft import AtomicDFT
from hotcent.confinement import PowerConfinement
atom = AtomicDFT('C',
xc='LDA',
confinement=PowerConfinement(r0=40., s=4),
configuration='[He] 2s2 2p2',
valence=['2s', '2p'],
scalarrel=False,
timing=False,
)
values = []
schemes = ['central', 'forward', 'backward']
for scheme in ['central', 'forward', 'backward']:
u = atom.get_hubbard_value('2p', scheme=scheme, maxstep=1.)
values.append(u)
references = [0.35665217698348783, 0.2694950932099687, 0.4310705719360044]
eps = 1e-4
print('\n========================================================')
print('# Scheme\tU_ref [Ha]\tU [Ha]\t\tU [eV]')
for s, v, r in zip(schemes, values, references):
print('%s\t%.6f\t%.6f\t%.3f' % (s.ljust(8), r, v, v * Ha))
assert abs(v - r) < eps, (s, v, r, eps)
xc=xc,
scalarrel=True,
mix=0.005,
maxiter=50000,
confinement=PowerConfinement(r0=40., s=4),
txt=None)
atom.run()
atom.info = {}
atom.info['eigenvalues'] = {nl: atom.get_eigenvalue(nl) for nl in atom.valence}
if (element == "H"):
# https://webbook.nist.gov/cgi/cbook.cgi?ID=C12385136&Mask=20
# hubbard value = U = IE - EA = 13.59844 - 0.75497 = 12.84347 [eV]
U_p = 12.84347/Ha
else:
U_p = atom.get_hubbard_value(nls, scheme='central', maxstep=1.)
atom.info['hubbardvalues'] = {'s': U_p}
atom.info['occupations'] = occupations
# Creating a DFTB+ band structure evaluator and
# supplying it with a reference (DFT) band structure
dpbs = DftbPlusBandStructure(Hamiltonian_SCC='Yes',
Hamiltonian_OrbitalResolvedSCC='No',
Hamiltonian_MaxAngularMomentum_='',
Hamiltonian_MaxAngularMomentum_C=lmax,
Hamiltonian_PolynomialRepulsive='SetForAll {Yes}')
bs_qe = read_json('bs_qe.json') # the reference band structure (DFT)
atoms = ase.io.read("./primCIFs/C.cif")
#atoms = bulk(element,struct)
# see hotcent.tools.DftbPlusBandStructure for more information
# --------------------------------------------------------
for el in elements:
valence = valences[el]
atom = AtomicDFT(
el,
xc=xc,
configuration=configurations[el],
valence=valence,
scalarrel=True,
confinement=PowerConfinement(r0=40., s=4),
txt='-',
)
nl = '2p' if el == 'O' else '3s'
scheme = 'central' if el == 'O' else 'backward'
u = atom.get_hubbard_value(nl, scheme=scheme)
hubbardvalues[el] = {'s': u}
atom.run()
eigenvalues[el] = {nl: atom.get_eigenvalue(nl) for nl in valence}
# --------------------------------------------------
# Get KS all-electron ground state of confined atoms
# --------------------------------------------------
atoms = {}
for el in elements:
r_cov = covalent_radii[atomic_numbers[el]] / Bohr
r_wfc = 2 * r_cov
r_rho = 3 * r_cov
atom = AtomicDFT(
el,