def test_rho2(self, setup):
bond = 1.42
sq3h = 3.**.5 * 0.5
sc = SuperCell(np.array(
[[1.5, sq3h, 0.], [1.5, -sq3h, 0.], [0., 0., 10.]], np.float64) *
bond,
nsc=[3, 3, 1])
n = 60
rf = np.linspace(0, bond * 1.01, n)
rf = (rf, rf)
orb = SphericalOrbital(1, rf, 2.)
C = Atom(6, orb)
g = Geometry(np.array([[0., 0., 0.], [1., 0., 0.]], np.float64) * bond,
atom=C,
sc=sc)
D = DensityMatrix(g)
D.construct([[0.1, bond + 0.01], [1., 0.1]])
grid = Grid(0.2, geometry=D.geom)
D.density(grid)
D = DensityMatrix(g, spin=Spin('P'))
D.construct([[0.1, bond + 0.01], [(1., 0.5), (0.1, 0.1)]])
grid = Grid(0.2, geometry=D.geom)
D.density(grid)
D.density(grid, [1., -1])
D.density(grid, 0)
D.density(grid, 1)
D = DensityMatrix(g, spin=Spin('NC'))
D.construct([[0.1, bond + 0.01],
[(1., 0.5, 0.01, 0.01), (0.1, 0.1, 0.1, 0.1)]])
grid = Grid(0.2, geometry=D.geom)
D.density(grid)
D.density(grid, [[1., 0.], [0., -1]])
D = DensityMatrix(g, spin=Spin('SO'))
D.construct([[0.1, bond + 0.01],
[(1., 0.5, 0.01, 0.01, 0.01, 0.01, 0., 0.),
(0.1, 0.1, 0.1, 0.1, 0., 0., 0., 0.)]])
grid = Grid(0.2, geometry=D.geom)
D.density(grid)
D.density(grid, [[1., 0.], [0., -1]])
D.density(grid, Spin.X)
D.density(grid, Spin.Y)
D.density(grid, Spin.Z)
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
