def _test_cu_metallic_nonequal_occ(self,
kmf,
cell,
ecc1_bench=-0.9646107739333411):
assert cell.mesh == [7, 7, 7]
max_cycle = 5 # Too expensive to do more
# The following calculation at full convergence gives -0.711071910294612
# for a cell.mesh = [25, 25, 25].
mycc = pbcc.kccsd_rhf.RCCSD(kmf, frozen=None)
mycc.diis_start_cycle = 1
mycc.iterative_damping = 0.05
mycc.max_cycle = max_cycle
eris = mycc.ao2mo()
eris.mo_energy = [f.diagonal() for f in eris.fock]
ecc1, t1, t2 = mycc.kernel(eris=eris)
self.assertAlmostEqual(ecc1, ecc1_bench, 5)
# IP
nroots = 3
# Default
eip_d, _ = mycc.ipccsd(nroots=nroots)
# Koopmans
eip_k, _ = mycc.ipccsd(nroots=nroots, koopmans=True)
# Manual (Koopmans)
size = eom_kccsd_rhf.EOMIP(mycc).vector_size()
guess = np.zeros((nroots, size))
for i in range(mycc.nkpts):
nocc = mycc.get_nocc(True)[i]
rr = np.arange(nroots)
guess[rr, nocc - rr - 1] = 1
eip_m, _ = mycc.ipccsd(nroots=3, guess=guess)
np.testing.assert_allclose(eip_k, eip_m) # FIXME
np.testing.assert_allclose(eip_d[:, 0], eip_k[:, 0], atol=1e-4)
# EA
# Default
eea_d, _ = mycc.eaccsd(nroots=nroots)
# Koopmans
eea_k, _ = mycc.eaccsd(nroots=nroots, koopmans=True)
# Manual (Koopmans)
size = eom_kccsd_rhf.EOMEA(mycc).vector_size()
guess = np.zeros((nroots, size))
for i in range(mycc.nkpts):
rr = np.arange(nroots)
guess[rr, rr] = 1
eea_m, _ = mycc.eaccsd(nroots=3, guess=guess)
np.testing.assert_allclose(eea_k, eea_m)
np.testing.assert_allclose(eea_d[1, :], eea_k[1, :], atol=1e-4)
def _run_ea_matvec(cc, r1, r2, kshift):
eom = eom_kccsd_rhf.EOMEA(cc)
vector = eom.amplitudes_to_vector(r1, r2, kshift)
vector = eom.matvec(vector, kshift)
Hr1, Hr2 = eom.vector_to_amplitudes(vector, kshift)
return Hr1, Hr2