def test_transform_nonortho(self, setup):
D = DensityMatrix(setup.g, spin='polarized', orthogonal=False)
a = np.arange(3)
a[-1] = 1.
for ia in setup.g:
D[ia, ia] = a
Dt = D.transform(spin='unpolarized', dtype=np.float32)
assert np.abs(0.5 * D.tocsr(0) + 0.5 * D.tocsr(1) - Dt.tocsr(0)).sum() == 0
assert np.abs(D.tocsr(-1) - Dt.tocsr(-1)).sum() == 0
Dt = D.transform(spin='polarized')
assert np.abs(D.tocsr(0) - Dt.tocsr(0)).sum() == 0
assert np.abs(D.tocsr(1) - Dt.tocsr(1)).sum() == 0
Dt = D.transform(spin='polarized', orthogonal=True)
assert np.abs(D.tocsr(0) - Dt.tocsr(0)).sum() == 0
assert np.abs(D.tocsr(1) - Dt.tocsr(1)).sum() == 0
Dt = D.transform(spin='non-colinear', orthogonal=False)
assert np.abs(D.tocsr(0) - Dt.tocsr(0)).sum() == 0
assert np.abs(D.tocsr(1) - Dt.tocsr(1)).sum() == 0
assert np.abs(Dt.tocsr(2)).sum() == 0
assert np.abs(Dt.tocsr(3)).sum() == 0
assert np.abs(D.tocsr(-1) - Dt.tocsr(-1)).sum() == 0
Dt = D.transform(spin='so', orthogonal=True)
assert np.abs(D.tocsr(0) - Dt.tocsr(0)).sum() == 0
assert np.abs(D.tocsr(1) - Dt.tocsr(1)).sum() == 0
assert np.abs(Dt.tocsr(-1)).sum() == 0
def test_transform(self, setup):
D = DensityMatrix(setup.g, spin='so')
a = np.arange(8)
for ia in setup.g:
D[ia, ia] = a
Dcsr = [D.tocsr(i) for i in range(D.shape[2])]
Dt = D.transform(spin='unpolarized', dtype=np.float32)
assert np.abs(0.5 * Dcsr[0] + 0.5 * Dcsr[1] - Dt.tocsr(0)).sum() == 0
Dt = D.transform(spin='polarized', orthogonal=False)
assert np.abs(Dcsr[0] - Dt.tocsr(0)).sum() == 0
assert np.abs(Dcsr[1] - Dt.tocsr(1)).sum() == 0
assert np.abs(Dt.tocsr(2)).sum() != 0
Dt = D.transform(spin='non-colinear', orthogonal=False)
assert np.abs(Dcsr[0] - Dt.tocsr(0)).sum() == 0
assert np.abs(Dcsr[1] - Dt.tocsr(1)).sum() == 0
assert np.abs(Dcsr[2] - Dt.tocsr(2)).sum() == 0
assert np.abs(Dcsr[3] - Dt.tocsr(3)).sum() == 0
assert np.abs(Dt.tocsr(-1)).sum() != 0
