def test_nc_EDM_non_colinear(sisl_tmp):
EDM1 = EnergyDensityMatrix(sisl.geom.graphene(), spin=sisl.Spin('NC'))
EDM1.construct(([0.1, 1.44], [0.1, 0.2, 0.3, 0.4]))
f1 = sisl_tmp('EDM1.nc', _dir)
f2 = sisl_tmp('EDM2.nc', _dir)
EDM1.write(f1)
EDM1.finalize()
EDM2 = sisl.get_sile(f1).read_energy_density_matrix()
EDM2.write(f2)
EDM3 = sisl.get_sile(f2).read_energy_density_matrix()
assert EDM1._csr.spsame(EDM2._csr)
assert np.allclose(EDM1._csr._D, EDM2._csr._D)
assert EDM1._csr.spsame(EDM3._csr)
assert np.allclose(EDM1._csr._D, EDM3._csr._D)
def test_read_write_energy_density_matrix(self, sisl_tmp, sisl_system, sile):
G = sisl_system.g.rotatec(-30)
EDM = EnergyDensityMatrix(G, orthogonal=True)
EDM.construct([[0.1, 1.45], [0.1, -2.7]])
f = sisl_tmp('test_read_write_energy_density_matrix.win', _dir)
# Write
sile(f, mode='w').write_energy_density_matrix(EDM)
# Read 1
try:
edm = sile(f, mode='r').read_energy_density_matrix(geometry=EDM.geom)
assert EDM.spsame(edm)
except UnicodeDecodeError as e:
pass
# Read 2
try:
edm = EnergyDensityMatrix.read(sile(f, mode='r'), geometry=EDM.geom)
assert EDM.spsame(edm)
except UnicodeDecodeError as e:
pass
def test_nc_EDM_non_colinear(sisl_tmp):
EDM1 = EnergyDensityMatrix(sisl.geom.graphene(), spin=sisl.Spin('NC'))
EDM1.construct(([0.1, 1.44], [[0.1, 0.2, 0.3, 0.4], [0.2, 0.3, 0.4, 0.5]]))
f1 = sisl_tmp('EDM1.nc', _dir)
f2 = sisl_tmp('EDM2.nc', _dir)
EDM1.write(f1, sort=False)
EDM1.finalize()
EDM2 = sisl.get_sile(f1).read_energy_density_matrix(sort=False)
EDM2.write(f2, sort=False)
EDM3 = sisl.get_sile(f2).read_energy_density_matrix(sort=False)
assert EDM1._csr.spsame(EDM2._csr)
assert EDM1._csr.spsame(EDM3._csr)
# EDM1 is finalized, but EDM2 is not finalized
assert not np.allclose(EDM1._csr._D, EDM2._csr._D)
# EDM2 and EDM3 are the same
assert np.allclose(EDM2._csr._D, EDM3._csr._D)
EDM2.finalize()
assert np.allclose(EDM1._csr._D, EDM2._csr._D)
