smoke tests

MANIFEST.in

@@ -4,3 +4,5 @@ exclude adcc/conftest.py
 global-include libadcc/**/*.hh libadcc/**/*.cc
 include LICENSE
 include README.md
+include adcc/smoketests/test_smoke.py
+include adcc/testdata/static_data.py

adcc/smoketests/__init__.py

@@ -0,0 +1,22 @@
+#!/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/>.
+##
+## ---------------------------------------------------------------------

adcc/smoketests/test_smoke.py

@@ -0,0 +1,91 @@
+#!/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 pytest
+from numpy.testing import assert_allclose
+
+import adcc
+from adcc.backends.testing import cached_backend_hf
+from ..misc import expand_test_templates
+
+methods = ["adc0", "adc1", "adc2", "adc2x", "adc3"]
+
+_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],
+}
+
+_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]
+}
+
+_singlets_cvs = {
+    "adc0": [20.83623681, 20.99931574],
+    "adc1": [20.10577515, 20.16512502],
+    "adc2": [20.0045422,  20.08771799],
+    "adc2x": [19.90528006, 19.9990468],
+    "adc3": [19.93138526, 20.02055267],
+}
+
+_triplets_cvs = {
+    "adc0": [20.83623681, 20.99931574],
+    "adc1": [20.04302084, 20.12099631],
+    "adc2": [19.95732865, 20.05239094],
+    "adc2x": [19.86572075, 19.97241019],
+    "adc3": [19.89172578, 19.99386631],
+}
+
+
+@pytest.mark.skipif("pyscf" not in adcc.backends.available(),
+                    reason="PySCF not found.")
+@expand_test_templates(methods)
+class TestSmoke(unittest.TestCase):
+    def template_test_h2o_sto3g(self, method):
+        scfres = cached_backend_hf("pyscf", "h2o", "sto-3g")
+        refstate = adcc.ReferenceState(scfres)
+        state_singlets = adcc.run_adc(refstate, method=method,
+                                      n_singlets=3, conv_tol=1e-7)
+        state_triplets = adcc.run_adc(refstate, method=method,
+                                      n_triplets=3, conv_tol=1e-7)
+        assert_allclose(state_singlets.excitation_energy,
+                        _singlets[method], atol=1e-6)
+        assert_allclose(state_triplets.excitation_energy,
+                        _triplets[method], atol=1e-6)
+
+    def template_test_h2o_sto3g_cvs(self, method):
+        scfres = cached_backend_hf("pyscf", "h2o", "sto-3g")
+        refstate = adcc.ReferenceState(scfres, core_orbitals=1)
+        cvsmethod = f"cvs-{method}"
+        state_singlets = adcc.run_adc(refstate, n_singlets=2, method=cvsmethod)
+        state_triplets = adcc.run_adc(refstate, n_triplets=2, method=cvsmethod)
+        assert_allclose(state_singlets.excitation_energy,
+                        _singlets_cvs[method], atol=1e-6)
+        assert_allclose(state_triplets.excitation_energy,
+                        _triplets_cvs[method], atol=1e-6)