def test_imul(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=False)
a["o1o1"].set_random()
a["v1o1"].set_random()
a["o1v1"].set_random()
a["v1v1"].set_random()
ref = 12 * a.to_ndarray()
a *= 12
assert_array_almost_equal_nulp(a.to_ndarray(), ref)
def test_isub(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=True)
a["o1o1"].set_random()
a["o1v1"].set_random()
b = OneParticleOperator(ref.mospaces, is_symmetric=True)
b["o1v1"].set_random()
b["v1v1"].set_random()
ref = a.to_ndarray() - b.to_ndarray()
a -= b
assert_array_almost_equal_nulp(a.to_ndarray(), ref)
def test_add(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=False)
a["o1o1"].set_random()
a["v1o1"].set_random()
a["v1v1"].set_random()
b = OneParticleOperator(ref.mospaces, is_symmetric=True)
b["o1o1"].set_random()
b["v1v1"].set_random()
assert_array_almost_equal_nulp((a + b).to_ndarray(),
a.to_ndarray() + b.to_ndarray())
assert_array_almost_equal_nulp((b + a).to_ndarray(),
a.to_ndarray() + b.to_ndarray())
def test_mul(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=True)
a["o1o1"].set_random()
a["o1v1"].set_random()
assert_array_almost_equal_nulp((1.2 * a).to_ndarray(),
1.2 * a.to_ndarray())
def test_iadd(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=False)
a.oo.set_random()
a.vo.set_random()
a.ov.set_random()
a.vv.set_random()
b = OneParticleOperator(ref.mospaces, is_symmetric=False)
b.oo.set_random()
b.ov.set_random()
b.vv.set_random()
ref = a.to_ndarray() + b.to_ndarray()
a += b
assert_array_almost_equal_nulp(a.to_ndarray(), ref)
def test_rmul(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=False)
a.oo.set_random()
a.vo.set_random()
a.ov.set_random()
assert_array_almost_equal_nulp((a * -1.8).to_ndarray(),
-1.8 * a.to_ndarray())
def test_add_nosym(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=True)
a.oo.set_random()
a.ov.set_random()
a.vv.set_random()
b = OneParticleOperator(ref.mospaces, is_symmetric=False)
b.oo.set_random()
b.ov.set_random()
b.vo.set_random()
b.vv.set_random()
assert_array_almost_equal_nulp((a + b).to_ndarray(),
a.to_ndarray() + b.to_ndarray())
assert_array_almost_equal_nulp((b + a).to_ndarray(),
b.to_ndarray() + a.to_ndarray())
def test_sub(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=True)
a["o1o1"].set_random()
a["o1v1"].set_random()
a["v1v1"].set_random()
b = OneParticleOperator(ref.mospaces, is_symmetric=True)
b["o1o1"].set_random()
b["o1v1"].set_random()
b["v1v1"].set_random()
assert_array_almost_equal_nulp((a - b).to_ndarray(),
a.to_ndarray() - b.to_ndarray())
assert_array_almost_equal_nulp((b - a).to_ndarray(),
b.to_ndarray() - a.to_ndarray())
assert_array_almost_equal_nulp((a - b).to_ndarray(),
(a + (-1 * b)).to_ndarray())
assert_array_almost_equal_nulp((b - a).to_ndarray(),
(b + (-1 * a)).to_ndarray())
def test_to_ndarray_nosym(self):
ref = cache.refstate["h2o_sto3g"]
dm = OneParticleOperator(ref.mospaces, is_symmetric=False)
dm["o1o1"].set_random()
dm["o1v1"].set_random()
dm["v1o1"].set_random()
dm["v1v1"].set_random()
dm_oo = dm["o1o1"].to_ndarray()
dm_ov = dm["o1v1"].to_ndarray()
dm_vo = dm["v1o1"].to_ndarray()
dm_vv = dm["v1v1"].to_ndarray()
dm_o = np.hstack((dm_oo, dm_ov))
dm_v = np.hstack((dm_vo, dm_vv))
dm_full = np.vstack((dm_o, dm_v))
assert_array_almost_equal_nulp(dm_full, dm.to_ndarray())