test_modified_transition_moments.py

#!/usr/bin/env python3
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## Copyright (C) 2019 by the adcc authors
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import adcc
import unittest
import numpy as np

from .misc import expand_test_templates
from .modified_transition_moments import compute_modified_transition_moments

from adcc.testdata.cache import cache

from pytest import approx

# The methods to test
methods = ["adc2"]


@expand_test_templates(methods)
class TestModifiedTransitionMoments(unittest.TestCase):
    def base_test(self, system, method, kind):
        hf = cache.hfdata[system]
        refdata = cache.reference_data[system]
        ref = refdata[method][kind]
        n_ref = len(ref["eigenvectors_singles"])

        refstate = adcc.ReferenceState(hf)
        groundstate = adcc.LazyMp(refstate)

        mtms = [compute_modified_transition_moments(
            groundstate, refstate.operators.electric_dipole[i], "adc2"
        ) for i in range(3)]

        for i in range(n_ref):
            ref_s = ref["eigenvectors_singles"][i]
            ref_d = ref["eigenvectors_doubles"][i]
            mtm_np_s = [mtms[i]['s'].to_ndarray() for i in range(3)]
            mtm_np_d = [mtms[i]['d'].to_ndarray() for i in range(3)]
            # computing the scalar product of the eigenvector
            # and the modified transition moments yields
            # the transition dipole moment (doi.org/10.1063/1.1752875)
            res_tdm = -1.0 * np.array([
                np.sum(ref_s * mtm_s) + np.sum(ref_d * mtm_d)
                for mtm_s, mtm_d in zip(mtm_np_s, mtm_np_d)
            ])
            ref_tdm = ref["transition_dipole_moments"][i]

            # Test norm and actual values
            res_tdm_norm = np.sum(res_tdm * res_tdm)
            ref_tdm_norm = np.sum(ref_tdm * ref_tdm)
            assert res_tdm_norm == approx(ref_tdm_norm, abs=1e-8)
            np.testing.assert_allclose(res_tdm, ref_tdm, atol=1e-8)

    #
    # General
    #
    def template_h2o_sto3g_singlets(self, method):
        self.base_test("h2o_sto3g", method, "singlet")

    def template_h2o_def2tzvp_singlets(self, method):
        self.base_test("h2o_def2tzvp", method, "singlet")

    def template_h2o_sto3g_triplets(self, method):
        self.base_test("h2o_sto3g", method, "triplet")

    def template_h2o_def2tzvp_triplets(self, method):
        self.base_test("h2o_def2tzvp", method, "triplet")

    def template_cn_sto3g(self, method):
        self.base_test("cn_sto3g", method, "state")

    def template_cn_ccpvdz(self, method):
        self.base_test("cn_ccpvdz", method, "state")