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 setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)],
[1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1])
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
# The slow supercell KTDHF
cls.td_model_krhf = td_model_krhf = krhf_slow.TDRHF(model_krhf)
td_model_krhf.kernel()
cls.ref_m = tuple(td_model_krhf.eri.tdhf_full_form(i) for i in range(cls.k))
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = 'sto-3g'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1], scaled_center=cls.k_c)
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
# model_krhf.with_df._cderi_to_save = cls.df_file
model_krhf.with_df._cderi = cls.df_file
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
cls.td_model_krhf = model_ktd = ktd.TDRHF(model_krhf)
model_ktd.nroots = 5
model_ktd.kernel()
def test_class(self):
"""Tests container behavior (frozen vs non-frozen)."""
model = ktd.TDRHF(self.model_krhf, frozen=2)
model.nroots = self.td_model_krhf.nroots
model.kernel()
gw_model = kgw.GW(model)
gw_model.kernel()
testing.assert_allclose(gw_model.mo_energy,
self.gw_model_krhf.mo_energy[:, 2:],
atol=1e-4)
def test_class_gamma(self):
"""Tests container behavior (gamma-point only)."""
model = ktd.TDRHF(self.model_krhf)
model.kernel(k=0)
self.assertNotIn("__full_eri_k__", dir(model.eri))
self.assertNotIn("__full_eri__", dir(model.eri))
testing.assert_allclose(model.e[0],
self.td_model_rhf_gamma.e,
atol=1e-12)
nocc = nvirt = 4
testing.assert_equal(model.xy[0].shape,
(len(model.e[0]), 2, self.k, nocc, nvirt))
assert_vectors_close(model.xy[0],
self.td_model_rhf_gamma.xy,
atol=1e-9)
def test_eig_kernel(self):
"""Tests container behavior (supercell)."""
model = ktd.TDRHF(self.model_krhf)
assert not model.fast
model.kernel()
o = v = 4
# Concatenate everything
ks = numpy.array(
sum(([i] * len(model.e[i]) for i in range(self.k)), []))
vals = numpy.concatenate(tuple(model.e[i] for i in range(self.k))).real
vecs = numpy.concatenate(tuple(model.xy[i] for i in range(self.k)),
axis=0)
# Obtain order
order = numpy.argsort(vals)
# Sort
vals = vals[order]
vecs = vecs[order]
ks = ks[order]
# Verify
testing.assert_allclose(vals, self.td_model_rhf_supercell.e, atol=1e-7)
for k in range(self.k):
# Prepare indexes
r1, r2, c1, c2 = ktd.get_block_k_ix(model.eri, k)
r = k2k(r1, r2)
c = k2k(c1, c2)
# Select roots
selection = ks == k
vecs_ref = self.td_model_rhf_supercell.xy[selection]
vecs_test = vecs[selection]
vecs_test_padded = numpy.zeros(
(len(vecs_test), 2 * self.k * self.k, o, v),
dtype=vecs_test.dtype)
vecs_test_padded[:, c] = vecs_test.reshape(
(len(vecs_test), 2 * self.k, o, v))
vecs_test_padded = vecs_test_padded.reshape(vecs_ref.shape)
testing.assert_equal(vecs_test.shape,
(self.k * o * v, 2, self.k, o, v))
testing.assert_equal(vecs_test_padded.shape,
(self.k * o * v, 2, self.k, self.k, o, v))
assert_vectors_close(vecs_test_padded, vecs_ref, atol=1e-7)
def test_imds_frozen(self):
"""Tests intermediates: frozen vs non-frozen."""
frozen = 2
sample_ref = (0, 2)
sample_frozen = (0, 0)
td = ktd.TDRHF(self.model_krhf, frozen=frozen)
td.nroots = self.td_model_krhf.nroots
td.kernel()
adjust_td_phase(self.td_model_krhf, td)
for k in range(self.k):
testing.assert_allclose(self.td_model_krhf.e[k],
td.e[k],
atol=1e-4)
testing.assert_allclose(self.td_model_krhf.xy[k][..., 2:, :],
td.xy[k],
atol=1e-3)
gw_frozen = kgw.GW(td)
gw_frozen.kernel()
selection = gw_frozen.imds.eri.space[0]
imd_ref = self.gw_model_krhf.imds.tdm[..., selection, :][...,
selection]
testing.assert_allclose(gw_frozen.imds.tdm, imd_ref, atol=1e-4)
test_energies = numpy.linspace(-2, 3, 300)
ref_samples = numpy.array(
tuple(
self.gw_model_krhf.imds.get_sigma_element(i, sample_ref, 0.01)
for i in test_energies))
frozen_samples = numpy.array(
tuple(
gw_frozen.imds.get_sigma_element(i, sample_frozen, 0.01)
for i in test_energies))
testing.assert_allclose(ref_samples, frozen_samples, atol=1e-4)
testing.assert_allclose(
self.gw_model_krhf.imds.get_rhs(sample_ref),
gw_frozen.imds.get_rhs(sample_frozen),
atol=1e-14,
)
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1], scaled_center=cls.k_c)
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
ke = numpy.concatenate(model_krhf.mo_energy)
ke.sort()
# Make sure no degeneracies are present
testing.assert_array_less(1e-4, ke[1:] - ke[:-1])
# TD
cls.td_model_srhf = td_model_srhf = std.TDRHF(model_krhf)
td_model_srhf.kernel()
cls.td_model_krhf = td_model_krhf = ktd.TDRHF(model_krhf)
td_model_krhf.kernel()
# adjust_td_phase(td_model_srhf, td_model_krhf)
# GW
cls.gw = sgw.GW(td_model_srhf)
cls.kgw = kgw.GW(td_model_krhf)
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1])
# K-points
cls.model_krks = model_krks = KRKS(cell, k)
model_krks.conv_tol = 1e-14
model_krks.kernel()
# TD
cls.td_model_srks = td_model_srks = stdp.TDProxy(
model_krks, "dft", [cls.k, 1, 1], KRKS)
td_model_srks.kernel()
cls.td_model_krks = td_model_krks = ktdp.TDProxy(
model_krks, "dft", [cls.k, 1, 1], KRKS)
td_model_krks.kernel()
# GW
cls.gw = sgw.GW(td_model_srks, std.TDRHF(model_krks).ao2mo())
cls.kgw = kgw.GW(td_model_krks, ktd.TDRHF(model_krks).ao2mo())