def test_class(self):
"""Tests container behavior (frozen vs non-frozen)."""
for frozen in (1, [0, 1]):
try:
model = ktd.TDRHF(self.model_krhf, frozen=frozen)
model.nroots = self.td_model_krhf.nroots
model.kernel()
e = numpy.concatenate(tuple(model.e[i] for i in range(self.k)))
ref_e = numpy.concatenate(
tuple(self.td_model_krhf.e[i] for i in range(self.k)))
testing.assert_allclose(e, ref_e, atol=1e-4)
mask_o, mask_v = tdhf_frozen_mask(model.eri, kind="o,v")
for k in range(self.k):
try:
assert_vectors_close(
model.xy[k],
numpy.array(
self.td_model_krhf.xy[k])[...,
mask_o, :][...,
mask_v],
atol=1e-3)
except Exception:
print(
"When comparing vectors @k={:d} the following exception occurred:"
.format(k))
raise
except Exception:
print(
"When testing class with frozen={} the following exception occurred:"
.format(repr(frozen)))
raise
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_class_frozen(self):
"""Tests container behavior."""
for frozen in (1, [0, -1]):
try:
model = TDProxy(self.model_rks, "dft", frozen=frozen)
model.nroots = self.td_model_rks.nroots
model.kernel()
mask_o, mask_v = tdhf_frozen_mask(model.eri, kind="o,v")
testing.assert_allclose(model.e, self.td_model_rks.e, atol=1e-3)
assert_vectors_close(model.xy, numpy.array(self.td_model_rks.xy)[..., mask_o, :][..., mask_v], atol=1e-3)
except Exception:
print("When testing class with frozen={} the following exception occurred:".format(repr(frozen)))
raise
def test_eri(self):
"""Tests all ERI implementations: with and without symmetries."""
e = PhysERI(self.model_rks, "dft")
mk, _ = e.tdhf_mk_form()
testing.assert_allclose(self.ref_m, mk, atol=1e-13)
# Test frozen
for frozen in (1, [0, -1]):
try:
e = PhysERI(self.model_rks, "dft", frozen=frozen)
mk, _ = e.tdhf_mk_form()
ov_mask = tdhf_frozen_mask(e, kind="1ov")
ref_m = self.ref_m[numpy.ix_(ov_mask, ov_mask)]
testing.assert_allclose(ref_m, mk, atol=1e-13)
except Exception:
print("When testing with frozen={} the following exception occurred:".format(repr(frozen)))
raise
def test_class(self):
"""Tests container behavior (frozen vs non-frozen)."""
for frozen in (1, [0, 1]):
try:
model = ktd.TDRHF(self.model_krhf, frozen=frozen)
model.nroots = self.td_model_krhf.nroots
model.kernel()
mask_o, mask_v = tdhf_frozen_mask(model.eri, kind="o,v")
testing.assert_allclose(model.e,
self.td_model_krhf.e,
atol=1e-4)
assert_vectors_close(
model.xy,
numpy.array(self.td_model_krhf.xy)[..., mask_o, :][...,
mask_v],
atol=1e-3,
)
except Exception:
print(
"When testing class with frozen={} the following exception occurred:"
.format(repr(frozen)))
raise