#lmax = valence[-1][1]
lmax = str(elem_list[6])
print("lmax = ", lmax)
# Setting up the atomic DFT instance(s) and
# calculating the eigenvalues and Hubbard values
atom = AtomicDFT(element,
configuration=configuration,
valence=valence,
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}
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_Tl=lmax,
Hamiltonian_PolynomialRepulsive='SetForAll {Yes}')
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,
