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 apply(ampl):
tdm = OneParticleOperator(mp, is_symmetric=False)
tdm.vo = ampl.ph.transpose()
vpcm = op.pcm_potential_elec(tdm)
return AmplitudeVector(ph=vpcm.ov)
def apply(ampl):
tdm = OneParticleOperator(mp, is_symmetric=False)
tdm.vo = ampl.ph.transpose()
vpe = op.pe_induction_elec(tdm)
return AmplitudeVector(ph=vpe.ov)
