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}')
bs_gpaw = read_json('bs_gpaw.json') # the reference band structure (DFT)
atoms = bulk(element, struct)
elements = ['N', 'O']
atoms = []
for element in elements:
occ_2p = 3 if element == 'N' else 4
atom = AtomicDFT(element,
configuration='[He] 2s2 2p%d' % occ_2p,
valence=['2s', '2p'],
xc='LDA',
scalarrel=False,
confinement=PowerConfinement(r0=40., s=4),
txt='atomic.out')
atom.run()
atom.info = {}
atom.info['eigenvalues'] = {
nl: atom.get_eigenvalue(nl)
for nl in atom.valence
}
U_p = atom.get_hubbard_value('2p', scheme='central', maxstep=1.)
atom.info['hubbardvalues'] = {'s': U_p}
atom.info['occupations'] = {'2s': 2, '2p': occ_2p}
atoms.append(atom)
sk_kwargs = {
'N': {
'default': 380,
'O-O': 420
},
'rmin': 0.4,
'dr': 0.02,
'stride': 5,
valence = ['2s', '2p']
occupations = {'2s': 2, '2p': 2}
# ------------------------------------
# Compute eigenvalues of the free atom
# ------------------------------------
atom = AtomicDFT(
element,
xc=xc,
configuration=configuration,
valence=valence,
scalarrel=False,
)
atom.run()
eigenvalues = {nl: atom.get_eigenvalue(nl) for nl in valence}
# ---------------------------------------
# Compute Hubbard values of the free atom
# ---------------------------------------
atom = AtomicDFT(
element,
xc=xc,
configuration=configuration,
valence=valence,
scalarrel=False,
confinement=PowerConfinement(r0=40., s=4),
)
U = atom.get_hubbard_value('2p', scheme='central', maxstep=1.)
hubbardvalues = {'s': U}
from hotcent.confinement import SoftConfinement
from hotcent.atomic_dft import AtomicDFT
kwargs = {'xc': 'LDA',
'configuration': '[Ne] 3s2 3p2',
'valence': ['3s', '3p'],
'confinement': None,
'scalarrel': True,
'timing': True,
'txt': '-'}
atom = AtomicDFT('Si',
wf_confinement=None,
**kwargs)
atom.run()
eps_free = {nl: atom.get_eigenvalue(nl) for nl in atom.valence}
wf_confinement = {'3s': SoftConfinement(amp=12., rc=6.74, x_ri=0.6),
'3p': SoftConfinement(amp=12., rc=8.70, x_ri=0.6)}
atom = AtomicDFT('Si',
wf_confinement=wf_confinement,
perturbative_confinement=True,
**kwargs)
atom.run()
eps_conf = {nl: atom.get_eigenvalue(nl) for nl in atom.valence}
print('\nChecking eigenvalues and their shifts upon confinement:')
# gpaw-setup Si -f LDA -a
eps_ref = {'3s': -0.399754, '3p': -0.152954}
# gpaw-basis Si -f LDA -t sz
shift_ref = {'3s': 0.104 / Ha, '3p': 0.103 / Ha}
