def test_block_functions(self):
ref = cache.refstate["h2o_sto3g"]
a = OneParticleOperator(ref.mospaces, is_symmetric=True)
# no AO transformation with only zero blocks possible
with raises(ValueError):
a.to_ao_basis(ref)
a.oo.set_random()
a.ov.set_random()
a.vv.set_random()
assert a.size == a.shape[0] * a.shape[1]
assert not a.is_zero_block("v1o1")
a.set_zero_block("o1o1")
assert a.is_zero_block("o1o1")
# access to zero blocks forbidden via block function
with raises(KeyError):
a.block("o1o1")
# invalid block names
with raises(KeyError):
a["xyz"]
with raises(KeyError):
a["xyz"] = a.oo
with raises(KeyError):
a.set_zero_block("xyz")
# invalid tensor shape
with raises(ValueError):
a.oo = a.ov
# shortcuts
np.testing.assert_allclose(a.oo.to_ndarray(), a["o1o1"].to_ndarray())
def test_product_trace_both_nonsymmetric(self):
ref = cache.refstate["cn_sto3g"]
dipx_mo = ref.operators.electric_dipole[0]
mp2diff_mo = adcc.LazyMp(ref).mp2_diffdm
mp2diff_nosym = OneParticleOperator(ref.mospaces, is_symmetric=False)
dipx_nosym = OneParticleOperator(ref.mospaces, is_symmetric=False)
mp2diff_nosym.oo = mp2diff_mo.oo
mp2diff_nosym.ov = mp2diff_mo.ov
mp2diff_nosym.vv = mp2diff_mo.vv
mp2diff_nosym.vo = zeros_like(mp2diff_mo.ov.transpose())
mp2diff_ao = mp2diff_nosym.to_ao_basis(ref)
dipx_nosym.oo = dipx_mo.oo
dipx_nosym.ov = dipx_mo.ov
dipx_nosym.vv = dipx_mo.vv
dipx_nosym.vo = zeros_like(dipx_mo.ov.transpose())
dipx_ao = dipx_nosym.to_ao_basis(ref)
mp2a = mp2diff_ao[0].to_ndarray()
mp2b = mp2diff_ao[1].to_ndarray()
dipxa = dipx_ao[0].to_ndarray()
dipxb = dipx_ao[1].to_ndarray()
dipx_ref = np.sum(mp2a * dipxa) + np.sum(mp2b * dipxb)
oo = np.sum(mp2diff_nosym.oo.to_ndarray() * dipx_nosym.oo.to_ndarray())
ov = np.sum(mp2diff_nosym.ov.to_ndarray() * dipx_nosym.ov.to_ndarray())
vo = np.sum(mp2diff_nosym.vo.to_ndarray() * dipx_nosym.vo.to_ndarray())
vv = np.sum(mp2diff_nosym.vv.to_ndarray() * dipx_nosym.vv.to_ndarray())
dipx_np = oo + ov + vo + vv
assert dipx_np == approx(product_trace(mp2diff_nosym, dipx_nosym))
assert product_trace(mp2diff_nosym, dipx_nosym) == approx(dipx_ref)
assert product_trace(dipx_nosym, mp2diff_nosym) == approx(dipx_ref)
def test_product_trace_nonsymmetric(self):
ref = cache.refstate["cn_sto3g"]
dipx_mo = ref.operators.electric_dipole[0]
mp2diff_mo = adcc.LazyMp(ref).mp2_diffdm
mp2diff_nosym = OneParticleOperator(ref.mospaces, is_symmetric=False)
mp2diff_nosym.set_block("o1o1", mp2diff_mo["o1o1"])
mp2diff_nosym.set_block("o1v1", mp2diff_mo["o1v1"])
mp2diff_nosym.set_block("v1v1", mp2diff_mo["v1v1"])
mp2diff_nosym.set_block("v1o1",
zeros_like(mp2diff_mo["o1v1"].transpose()))
mp2diff_ao = mp2diff_nosym.to_ao_basis(ref)
mp2a = mp2diff_ao[0].to_ndarray()
mp2b = mp2diff_ao[1].to_ndarray()
dipx_ao = ref.operators.provider_ao.electric_dipole[0]
dipx_ref = np.sum(mp2a * dipx_ao) + np.sum(mp2b * dipx_ao)
oo = np.sum(mp2diff_nosym["o1o1"].to_ndarray() *
dipx_mo["o1o1"].to_ndarray())
ov = np.sum(mp2diff_nosym["o1v1"].to_ndarray() *
dipx_mo["o1v1"].to_ndarray())
vo = np.sum(mp2diff_nosym["v1o1"].to_ndarray() *
dipx_mo["o1v1"].to_ndarray().T)
vv = np.sum(mp2diff_nosym["v1v1"].to_ndarray() *
dipx_mo["v1v1"].to_ndarray())
dipx_np = oo + ov + vo + vv
assert dipx_np == approx(product_trace(mp2diff_nosym, dipx_mo))
assert product_trace(mp2diff_nosym, dipx_mo) == approx(dipx_ref)
assert product_trace(dipx_mo, mp2diff_nosym) == approx(dipx_ref)