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test_Tensor.py
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test_Tensor.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2020 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
from numpy.testing import assert_allclose
from adcc import direct_sum, einsum, empty_like, nosym_like
from adcc.testdata.cache import cache
from .misc import expand_test_templates
@expand_test_templates(["h2o_sto3g", "cn_sto3g"])
class TestTensor(unittest.TestCase):
def template_nontrivial_addition(self, case):
refstate = cache.refstate[case]
mtcs = [empty_like(refstate.fock("o1v1")).set_random(),
empty_like(refstate.fock("v1o1")).set_random(),
empty_like(refstate.fock("o1v1")).set_random()]
mnps = [m.to_ndarray() for m in mtcs]
res = -3 * (2 * mtcs[0] + mtcs[1].T) * mtcs[2]
ref = -3 * (2 * mnps[0] + mnps[1].T) * mnps[2]
assert res.needs_evaluation
assert_allclose(res.to_ndarray(), ref, rtol=1e-10, atol=1e-14)
def test_nontrivial_symmetrisation(self):
refstate = cache.refstate["cn_sto3g"]
mtcs = [nosym_like(refstate.eri("o1o1v1v1")).set_random(),
nosym_like(refstate.eri("o1v1o1v1")).set_random(),
nosym_like(refstate.eri("o1o1v1v1")).set_random()]
mnps = [m.to_ndarray() for m in mtcs]
res = (mtcs[0] / mtcs[1].transpose((0, 2, 3, 1)))
res -= 2 * mtcs[2].antisymmetrise((0, 1))
res = res.symmetrise((0, 1), (2, 3))
ref = (mnps[0] / mnps[1].transpose((0, 2, 3, 1)))
ref -= (mnps[2] - mnps[2].transpose((1, 0, 2, 3)))
ref = 0.5 * (ref + ref.transpose((1, 0, 3, 2)))
assert res.needs_evaluation
assert_allclose(res.to_ndarray(), ref, rtol=1e-10, atol=1e-14)
def template_nontrivial_contraction(self, case):
refstate = cache.refstate[case]
f_oo = empty_like(refstate.fock("o1o1")).set_random()
f_vv = empty_like(refstate.fock("v1v1")).set_random()
i1 = empty_like(refstate.fock("v1v1")).set_random()
i2 = empty_like(refstate.fock("o1o1")).set_random()
oovv = empty_like(refstate.eri("o1o1v1v1")).set_random()
ovov = empty_like(refstate.eri("o1v1o1v1")).set_random()
t2 = empty_like(refstate.eri("o1o1v1v1")).set_random()
u1 = empty_like(refstate.fock("o1v1")).set_random()
nf_oo = f_oo.to_ndarray()
nf_vv = f_vv.to_ndarray()
ni1 = i1.to_ndarray()
ni2 = i2.to_ndarray()
noovv = oovv.to_ndarray()
novov = ovov.to_ndarray()
nt2 = t2.to_ndarray()
nu1 = u1.to_ndarray()
# (Slightly) modified ADC(2) singles block equation
res = (
+ einsum("ib,ab->ia", u1, f_vv + i1)
- einsum("ij,ja->ia", f_oo - i2, u1)
- einsum("jaib,jb->ia", ovov, u1)
- 0.5 * einsum("ijab,jkbc,kc->ia", t2, oovv, u1)
- 0.5 * einsum("ijab,jkbc,kc->ia", oovv, t2, u1)
)
ref = (
+ np.einsum("ib,ab->ia", nu1, nf_vv + ni1)
- np.einsum("ij,ja->ia", nf_oo - ni2, nu1)
- np.einsum("jaib,jb->ia", novov, nu1)
- 0.5 * np.einsum("ijab,jkbc,kc->ia", nt2, noovv, nu1)
- 0.5 * np.einsum("ijab,jkbc,kc->ia", noovv, nt2, nu1)
)
assert res.needs_evaluation
assert_allclose(res.to_ndarray(), ref, rtol=1e-10, atol=1e-14)
def test_nontrivial_trace(self):
import libadcc
refstate = cache.refstate["cn_sto3g"]
oovv = empty_like(refstate.eri("o1o1v1v1")).set_random()
ovov = empty_like(refstate.eri("o1v1o1v1")).set_random()
noovv = oovv.to_ndarray()
novov = ovov.to_ndarray()
res = libadcc.trace("iaai", einsum("ijab,kcja->icbk", oovv, ovov))
ref = np.einsum("ijab,ibja->", noovv, novov)
assert_allclose(res, ref, rtol=1e-10, atol=1e-14)
def test_nontrivial_direct_sum(self):
refstate = cache.refstate["cn_sto3g"]
oeo = nosym_like(refstate.orbital_energies("o1")).set_random()
oovv = empty_like(refstate.eri("o1o1v1v1")).set_random()
oev = nosym_like(refstate.orbital_energies("v1")).set_random()
interm = np.einsum("ijac,ijcb->ab", oovv.to_ndarray(), oovv.to_ndarray())
ref = (interm[:, :, None, None]
- oeo.to_ndarray()[None, None, :, None]
- oev.to_ndarray()[None, None, None, :])
ref = ref.transpose((2, 0, 3, 1))
res = direct_sum("ab-i-c->iacb", einsum("ijac,ijcb->ab", oovv, oovv),
oeo, oev)
assert_allclose(res.to_ndarray(), ref, rtol=1e-10, atol=1e-14)
def test_nontrivial_diagonal(self):
refstate = cache.refstate["cn_sto3g"]
mtcs = [nosym_like(refstate.eri("o1o1v1v1")).set_random(),
nosym_like(refstate.eri("o1v1o1v1")).set_random(),
nosym_like(refstate.eri("o1o1v1v1")).set_random()]
mnps = [m.to_ndarray() for m in mtcs]
res = einsum("ijab,ibkc,kjad->cd", mtcs[0], mtcs[1], mtcs[2]).diagonal()
ref = np.einsum("ijab,ibkc,kjad->cd", mnps[0], mnps[1],
mnps[2]).diagonal()
assert res.needs_evaluation
assert_allclose(res.to_ndarray(), ref, rtol=1e-10, atol=1e-14)
def test_dimension_mismatch(self):
refstate = cache.refstate["h2o_sto3g"]
with pytest.raises(ValueError, match="^Shape of this tensor"):
refstate.foo + refstate.fvv
with pytest.raises(ValueError, match="^Dimensionality of this tensor"):
refstate.foo + refstate.oooo