def test_eri(self):
"""Tests all ERI implementations: with and without symmetries."""
e = kproxy_supercell.PhysERI(self.model_krks, "dft", [1, 1, 1], KRKS)
m = e.tdhf_full_form()
testing.assert_allclose(self.ref_m_krhf, m, atol=1e-14)
vals, vecs = eig(m, nroots=self.td_model_krks.nroots)
testing.assert_allclose(vals, self.td_model_krks.e, atol=1e-5)
def test_eri(self):
"""Tests all ERI implementations: with and without symmetries."""
e = kproxy.PhysERI(self.model_krhf, "hf", [1, 1, 1], density_fitting_hf)
m = e.tdhf_full_form(0)
testing.assert_allclose(self.ref_m_krhf, m, atol=1e-14)
vals, vecs = eig(m, nroots=self.td_model_krhf.nroots)
testing.assert_allclose(vals, self.td_model_krhf.e, atol=1e-5)
def test_eri(self):
"""Tests all ERI implementations: with and without symmetries."""
for eri in (PhysERI, PhysERI4, PhysERI8):
# Test plain
try:
e = eri(self.model_rhf)
m = e.tdhf_full_form()
# Test matrix vs ref
testing.assert_allclose(m, retrieve_m_hf(e), atol=1e-14)
# Test matrix vs pyscf
testing.assert_allclose(self.ref_m, m, atol=1e-14)
vals, vecs = eig(m, nroots=self.td_model_rhf.nroots)
testing.assert_allclose(vals, self.td_model_rhf.e, atol=1e-5)
except Exception:
print("When testing {} the following exception occurred:".format(eri))
raise
# Test frozen
for frozen in (1, [0, -1]):
try:
e = eri(self.model_rhf, frozen=frozen)
m = e.tdhf_full_form()
ov_mask = tdhf_frozen_mask(e)
ref_m = self.ref_m[numpy.ix_(ov_mask, ov_mask)]
testing.assert_allclose(ref_m, m, atol=1e-14)
except Exception:
print("When testing {} with frozen={} the following exception occurred:".format(eri, repr(frozen)))
raise
def test_eri(self):
"""Tests all ERI implementations: with and without symmetries."""
for eri in (ktd.PhysERI, ktd.PhysERI4, ktd.PhysERI8):
e = eri(self.model_krhf)
m = e.tdhf_full_form()
try:
testing.assert_allclose(self.ref_m_krhf, m, atol=1e-14)
vals, vecs = eig(m, nroots=self.td_model_krhf.nroots)
testing.assert_allclose(vals, self.td_model_krhf.e, atol=1e-5)
except Exception:
print(
"When testing {} the following exception occurred:".format(
eri))
raise