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test_smoke.py
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test_smoke.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2022 by the adcc authors
##
## This file is part of adcc.
##
## adcc is free software: you can redistribute it and/or modify
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## adcc is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import unittest
import numpy as np
import pytest
from numpy.testing import assert_allclose
import adcc
from .misc import expand_test_templates
methods = ["adc0", "adc1", "adc2", "adc2x", "adc3"]
methods.extend([f"cvs-{m}" for m in methods])
_singlets = {
"adc0": [0.99048446, 1.04450741, 1.15356339],
"adc1": [0.48343609, 0.57420044, 0.60213699],
"adc2": [0.47051314, 0.57255495, 0.59367339],
"adc2x": [0.44511182, 0.55139508, 0.57146893],
"adc3": [0.45197068, 0.55572706, 0.57861241],
"cvs-adc0": [20.83623681, 20.99931574],
"cvs-adc1": [20.10577515, 20.16512502],
"cvs-adc2": [20.0045422, 20.08771799],
"cvs-adc2x": [19.90528006, 19.9990468],
"cvs-adc3": [19.93138526, 20.02055267],
}
_triplets = {
"adc0": [0.99048446, 1.04450741, 1.15356339],
"adc1": [0.40544164, 0.48351268, 0.52489129],
"adc2": [0.40288477, 0.4913253, 0.52854722],
"adc2x": [0.38557787, 0.48177562, 0.51336301],
"adc3": [0.3924605, 0.4877098, 0.51755258],
"cvs-adc0": [20.83623681, 20.99931574],
"cvs-adc1": [20.04302084, 20.12099631],
"cvs-adc2": [19.95732865, 20.05239094],
"cvs-adc2x": [19.86572075, 19.97241019],
"cvs-adc3": [19.89172578, 19.99386631],
}
def _residual_norms(state):
residuals = [
state.matrix @ v - e * v
for e, v in zip(state.excitation_energy, state.excitation_vector)
]
return np.array([r @ r for r in residuals])
@pytest.mark.skipif("pyscf" not in adcc.backends.available(),
reason="PySCF not found.")
@expand_test_templates(methods)
class TestSmoke(unittest.TestCase):
conv_tol = 1e-7
def _run_scf_h2o_sto3g(self):
# NOTE: cached_backend_hf not used because adcc.testdata
# is not included in installation
scfres = adcc.backends.run_hf(
"pyscf", xyz="""
O 0 0 0
H 0 0 1.795239827225189
H 1.693194615993441 0 -0.599043184453037""",
basis="sto-3g", conv_tol=self.conv_tol / 100,
conv_tol_grad=self.conv_tol / 10
)
return scfres
def template_test_h2o_sto3g(self, method):
scfres = self._run_scf_h2o_sto3g()
if "cvs" in method:
refstate = adcc.ReferenceState(scfres, core_orbitals=1)
n_states = 2
else:
refstate = adcc.ReferenceState(scfres)
n_states = 3
state_singlets = adcc.run_adc(refstate, method=method,
n_singlets=n_states, conv_tol=self.conv_tol)
assert np.all(_residual_norms(state_singlets) < self.conv_tol)
state_triplets = adcc.run_adc(refstate, method=method,
n_triplets=n_states, conv_tol=self.conv_tol)
assert np.all(_residual_norms(state_triplets) < self.conv_tol)
assert_allclose(state_singlets.excitation_energy,
_singlets[method], atol=self.conv_tol * 10)
assert_allclose(state_triplets.excitation_energy,
_triplets[method], atol=self.conv_tol * 10)