test_AmplitudeVector.py

#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
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## Copyright (C) 2021 by the adcc authors
##
## This file is part of adcc.
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## 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.
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## adcc is distributed in the hope that it will be useful,
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## GNU General Public License for more details.
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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()
        )