Exemple #1
0
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
Exemple #3
0
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)