def make_supercell(self,
sc_matrix=None,
supercell_maker=None,
pbc=[1, 1, 1]):
if supercell_maker is None:
smaker = SupercellMaker(sc_matrix)
else:
smaker = supercell_maker
sc_cell = smaker.sc_cell(np.array(self.cell))
sc_pos = np.array(smaker.sc_pos(np.array(self.pos)))
sc_zion = smaker.sc_trans_invariant(np.array(self.zion))
if self.index_spin is not None:
sc_index_spin = smaker.sc_trans_invariant(self.index_spin)
sc_Rlist = np.repeat(smaker.R_sc, self.nspin, axis=0)
sc_iprim = smaker.sc_trans_invariant(list(range(self.nspin)))
sc_spinat = np.array(smaker.sc_trans_invariant(self.spinat))
sc_ham = SpinHamiltonian(cell=sc_cell,
pos=sc_pos,
spinat=sc_spinat,
zion=sc_zion,
Rlist=sc_Rlist,
iprim=sc_iprim)
sc_gyro_ratio = np.array(smaker.sc_trans_invariant(self.gyro_ratio))
sc_ham.gyro_ratio = sc_gyro_ratio
sc_gilbert_damping = np.array(
smaker.sc_trans_invariant(self.gilbert_damping))
sc_ham.gilbert_damping = sc_gilbert_damping
if self.has_external_hfield:
sc_Hext = smaker.sc_trans_invariant(self.H_ext)
sc_ham.set_external_hfield(sc_Hext)
if self.has_uniaxial_anistropy:
sc_k1 = smaker.sc_trans_invariant(self.k1)
sc_k1dir = smaker.sc_trans_invariant(self.k1dir)
sc_ham.set_uniaxial_mca(sc_k1, np.array(sc_k1dir))
if self.has_exchange:
sc_Jdict = smaker.sc_ijR(self.exchange_Jdict,
n_basis=len(self.pos))
sc_ham.set_exchange_ijR(exchange_Jdict=sc_Jdict, pbc=pbc)
if self.has_dmi:
sc_dmi_ddict = smaker.sc_ijR(self.dmi_ddict, n_basis=len(self.pos))
sc_ham.set_dmi_ijR(sc_dmi_ddict)
return sc_ham
def make_supercell(self, supercell_matrix=None, scmaker=None):
if scmaker is None:
scmaker = SupercellMaker(sc_matrix=supercell_matrix)
ret = ijR(nbasis=self.nbasis * scmaker.ncell)
if self.positions is None:
ret.positions = None
else:
ret.positions = scmaker.sc_pos(self.positions)
ret.sparse = self.sparse
ret.double_site_energy = self.double_site_energy
for R, mat in self.data.items():
for i in range(self.nbasis):
for j in range(self.nbasis):
for sc_i, sc_j, sc_R in scmaker.sc_ijR_only(
i, j, R, self.nbasis):
ret.data[sc_R][sc_i, sc_j] = mat[i, j]
return ret