def make_supercell(self, sc_matrix=None, smaker=None):
"""
make supercell
sc_matrix: supercell matrix.
"""
if self.atoms is not None:
natoms = len(self.atoms)
else:
natoms = set(e.site for e in self)
if smaker is None:
smaker = SupercellMaker(sc_matrix)
if self.atoms is not None:
sc_atoms = smaker.sc_atoms(self.atoms)
sc_sites = smaker.sc_index(self.get_sites(), n_ind=natoms)
sc_labels = smaker.sc_trans_invariant(self.get_labels())
sc_spins = smaker.sc_trans_invariant(self.get_spins())
sc_indices = smaker.sc_index(self.get_indices())
sc_bset = BasisSet()
sc_bset.set_atoms(sc_atoms)
for site, label, spin, ind in zip(sc_sites, sc_labels, sc_spins,
sc_indices):
sc_bset.append(Basis(site, label, spin, ind))
sc_bset.set_nspin(self.nspin)
return sc_bset
def make_supercell(self, sc_matrix=None, supercell_maker=None):
if sc_matrix is None and supercell_maker is None:
raise ValueError(
"One of sc_matrix or supercell_maker should be inputed.")
elif sc_matrix is not None:
supercell_maker = SupercellMaker(sc_matrix)
sc_nspin = self.nspin * supercell_maker.ncell
sc_natom = self.natom * supercell_maker.ncell
sc_ilist = supercell_maker.sc_index(self.ilist, self.nspin)
sc_jlist, sc_Rjlist = supercell_maker.sc_jR(self.jlist, self.Rjlist,
self.nspin)
sc_ulist, sc_Rulist = supercell_maker.sc_jR(self.ulist, self.Rulist,
self.natom * 3)
sc_vallist = supercell_maker.sc_trans_invariant(self.vallist)
sc_Oiju = OijuTerm(
nspin=sc_nspin,
natom=sc_natom,
ndata=len(sc_ilist),
ilist=sc_ilist,
jlist=sc_jlist,
ulist=sc_ulist,
Rjlist=sc_Rjlist,
Rulist=sc_Rulist,
vallist=sc_vallist)
return sc_Oiju