#!/usr/bin/python3
from ase.units import Ha
from hotcent.atomic_dft import AtomicDFT
atom = AtomicDFT('Si',
xc='LDA',
configuration='[Ne] 3s2 3p2', # the electron configuration we want to use
valence=['3s', '3p'], # these will be our valence states
scalarrel=False, # for Si we don't need (scalar) relativistic effects
)
atom.run()
atom.plot_Rnl('Si_Rnl_free.png') # plot the radial parts of the valence orbitals
atom.plot_rho('Si_rho_free.png') # plot the valence orbital densities and total electron density
print('=======================================')
for nl in ['3s', '3p']:
e = atom.get_eigenvalue(nl)
print(nl, '[Ha]:', e, '[eV]:', e * Ha)
from hotcent.atomic_dft import AtomicDFT
atom = AtomicDFT(
'Sn',
xc='LDA',
configuration='[Kr] 4d10 5s2 5p2',
valence=['5s', '5p', '4d'],
scalarrel=True,
nodegpts=150,
mix=0.2,
txt='-',
timing=True,
)
atom.run()
atom.plot_density()
atom.plot_Rnl()
atom.fit_sto('5s', 5, 4, filename='Sn_5s_STO.png')
atom.fit_sto('5p', 5, 4, filename='Sn_5p_STO.png')
atom.fit_sto('4d', 5, 4, filename='Sn_4d_STO.png')
atom.write_hsd(filename='Sn_wfc.hsd')
