def __init__(self, atomlist):
atom_data_dic = {}
atomtypes = list(set([Zi for (Zi, posi) in atomlist]))
atomtypes.sort()
for Zi in atomtypes:
confined_atom, free_atom = import_pseudo_atom(Zi)
atom_data_dic[Zi] = free_atom
# list of atomic potentials
self.pots = []
for (Zi, posi) in atomlist:
pot = AtomicPotential(atom_data_dic[Zi], posi)
self.pots.append(pot)
def __init__(self, atomlist, confined=True):
atomtypes = list(set([Zi for (Zi, posi) in atomlist]))
atomtypes.sort()
self.atomlist = atomlist
self.atomic_potentials = {}
for Zi in atomtypes:
# load radial density of pseudo atoms
confined_atom, free_atom = import_pseudo_atom(Zi)
if confined == True:
atom = confined_atom
else:
atom = free_atom
# The effective potential at at r=0 is not correct, so leave it out
r = atom.r
potI_spline = spline_effective_potential(
atom.r[r > 0], atom.effective_potential[r > 0], atom.r0)
self.atomic_potentials[Zi] = potI_spline
def __init__(self, atomlist, confined=True):
atomtypes = list(set([Zi for (Zi, posi) in atomlist]))
atomtypes.sort()
self.atomlist = atomlist
self.atomic_densities = {}
for Zi in atomtypes:
# load radial density of pseudo atoms
confined_atom, free_atom = import_pseudo_atom(Zi)
if confined == True:
atom = confined_atom
else:
atom = free_atom
# The density at r=0 is not correct, so leave it out
r = atom.r
rhoI_spline = spline_radial_density(atom.r[r > 0],
atom.radial_density[r > 0])
self.atomic_densities[Zi] = rhoI_spline