def make_supercell(self,
sc_matrix=None,
supercell_maker=None,
sc_spin_model=None,
sc_lattice_model=None):
if supercell_maker is not None:
smaker = supercell_maker
else:
smaker = SupercellMaker(sc_matrix)
sc_natom = self.natom * smaker.ncell
sc_ms = smaker.sc_trans_invariant(self.ms)
sc_Sref = np.zeros((len(sc_ms), 3), dtype=float)
sc_Sref[:, 2] = np.real(smaker.phase([0.5, 0.5, 0.5]))
slc = SpinLatticeCoupling(
spin_model=sc_spin_model,
lattice_model=sc_lattice_model,
ms=sc_ms,
natom=sc_natom,
Sref=sc_Sref)
for key, val in self.terms.items():
slc.add_term(val.make_supercell(supercell_maker=smaker), name=key)
print("supercell made")
return slc
class SLCSupercellTest(unittest.TestCase):
@classmethod
def setUpClass(self):
self.Oiju = OijuTerm.read_netcdf(fname='./Oiju_scalarij.nc')
self.ncellx = 4
self.ncell = self.ncellx**3
self.natom = 5 * self.ncell
self.nspin = 1 * self.ncell
self.scmaker = SupercellMaker(sc_matrix=np.eye(3) * self.ncellx)
self.sc_Oiju = self.Oiju.make_supercell(supercell_maker=self.scmaker)
def test_supercell_force(self):
Sref = np.zeros((self.nspin, 3), dtype=float)
Sref[:, 2] = np.real(self.scmaker.phase([0.5, 0.5, 0.5]))
S = np.zeros((self.nspin, 3), dtype=float)
#S[:,2]=1.0
#S=np.random.random((self.nspin, 3))
S = Sref.copy()
#S[5,1]=-1.0
#S[5,2]=0.0
S[1, 2] *= -1
S[2, 2] *= -1
forces = self.sc_Oiju.get_forces(S, Sref)
#print("forces:", forces)
print("sum of forces", np.sum(forces, axis=0))
#print(sorted(forces.flatten()))
def test_supercell_bfield(self):
S = np.zeros((self.nspin, 3), dtype=float)
displacement = np.zeros((self.natom * 3), dtype=float)
displacement[3] = 0.01
bfield = np.zeros((self.nspin, 3), dtype=float)
self.sc_Oiju.eff_field(S, displacement, bfield)