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test_AmplitudeVector.py
49 lines (46 loc) · 1.66 KB
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test_AmplitudeVector.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2021 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 pytest
import unittest
import numpy as np
import adcc
from adcc.testdata.cache import cache
class TestAmplitudeVector(unittest.TestCase):
def test_functionality(self):
ground_state = adcc.LazyMp(cache.refstate["h2o_sto3g"])
matrix = adcc.AdcMatrix("adc2", ground_state)
vectors = [adcc.guess_zero(matrix) for i in range(2)]
for vec in vectors:
vec.set_random()
v, w = vectors
with pytest.raises(AttributeError):
v.pph
with pytest.raises(AttributeError):
v.pph = w.ph
# setattr with expression
z = adcc.zeros_like(v)
z.ph = v.ph + w.ph
z -= w
np.testing.assert_allclose(
v.ph.to_ndarray(), z.ph.to_ndarray()
)