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test_LazyMp.py
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test_LazyMp.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2018 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 Lesser 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 Lesser General Public License for more details.
##
## You should have received a copy of the GNU Lesser General Public License
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import unittest
from numpy.testing import assert_allclose
from adcc import LazyMp
from adcc.testdata.cache import cache
import pytest
from .misc import expand_test_templates
from pytest import approx
# All test cases to deal with here
testcases = ["h2o_sto3g", "cn_sto3g"]
if pytest.config.option.mode == "full":
testcases += ["h2o_def2tzvp", "cn_ccpvdz"]
@expand_test_templates(testcases)
class TestLazyMp(unittest.TestCase):
@classmethod
def setUpClass(cls):
cls.mp = {}
cls.mp_cvs = {}
for case in testcases:
cls.mp[case] = LazyMp(cache.refstate[case])
cls.mp_cvs[case] = LazyMp(cache.refstate_cvs[case])
#
# Generic
#
def template_mp2_energy(self, case):
refmp = cache.reference_data[case]["mp"]
assert self.mp[case].energy_correction(2) == \
approx(refmp["mp2"]["energy"])
def template_mp3_energy(self, case):
refmp = cache.reference_data[case]["mp"]
assert self.mp[case].energy_correction(3) == \
approx(refmp["mp3"]["energy"])
def template_df(self, case):
refmp = cache.reference_data[case]["mp"]
assert_allclose(self.mp[case].df("o1v1").to_ndarray(),
refmp["mp1"]["df_o1v1"], atol=1e-12)
def template_t2(self, case):
refmp = cache.reference_data[case]["mp"]
assert_allclose(self.mp[case].t2("o1o1v1v1").to_ndarray(),
refmp["mp1"]["t_o1o1v1v1"], atol=1e-12)
def template_td2(self, case):
refmp = cache.reference_data[case]["mp"]
assert_allclose(self.mp[case].td2("o1o1v1v1").to_ndarray(),
refmp["mp2"]["td_o1o1v1v1"], atol=1e-12)
def template_mp2_density_mo(self, case):
refmp = cache.reference_data[case]["mp"]
mp2diff = self.mp[case].mp2_diffdm
assert mp2diff.is_symmetric
for label in ["o1o1", "o1v1", "v1v1"]:
assert_allclose(mp2diff[label].to_ndarray(),
refmp["mp2"]["dm_" + label], atol=1e-12)
def template_mp2_density_ao(self, case):
refmp = cache.reference_data[case]["mp"]
mp2diff = self.mp[case].mp2_diffdm
reference_state = self.mp[case].reference_state
dm_α, dm_β = mp2diff.to_ao_basis(reference_state)
assert_allclose(dm_α.to_ndarray(), refmp["mp2"]["dm_bb_a"], atol=1e-12)
assert_allclose(dm_β.to_ndarray(), refmp["mp2"]["dm_bb_b"], atol=1e-12)
def template_set_t2(self, case):
mp = LazyMp(cache.refstate[case])
t2orig = mp.t2("o1o1v1v1")
mp2orig = mp.energy_correction(2)
# Scale T2 amplitudes by factor 2, which should scale the energy by 2
fac = 2
t2scaled = fac * t2orig
mp.set_t2("o1o1v1v1", t2scaled)
mp2scaled = mp.energy_correction(2)
assert mp2scaled == approx(fac * mp2orig)
#
# CVS
#
def template_cvs_mp2_energy(self, case):
refmpcvs = cache.reference_data[case]["cvs-mp"]
assert self.mp_cvs[case].energy_correction(2) == \
approx(refmpcvs["mp2"]["energy"])
# CVS MP(2) energy should be equal to the non-CVS one
refmp = cache.reference_data[case]["mp"]
assert self.mp_cvs[case].energy_correction(2) == \
approx(refmp["mp2"]["energy"])
def template_cvs_mp3_energy(self, case):
# Note: CVS-MP(3) energies in adcman are wrong, so they
# are not used for testing here.
# CVS MP(3) energy should be equal to the non-CVS one
pytest.xfail("MP3 energies not yet available for CVS")
refmp = cache.reference_data[case]["mp"]
assert self.mp_cvs[case].energy_correction(3) == \
approx(refmp["mp3"]["energy"])
def template_cvs_df(self, case):
refmpcvs = cache.reference_data[case]["cvs-mp"]
assert_allclose(self.mp_cvs[case].df("o1v1").to_ndarray(),
refmpcvs["mp1"]["df_o1v1"], atol=1e-12)
assert_allclose(self.mp_cvs[case].df("o2v1").to_ndarray(),
refmpcvs["mp1"]["df_o2v1"], atol=1e-12)
def template_cvs_t2(self, case):
refmpcvs = cache.reference_data[case]["cvs-mp"]
for label in ["o1o1v1v1", "o1o2v1v1", "o2o2v1v1"]:
assert_allclose(self.mp_cvs[case].t2(label).to_ndarray(),
refmpcvs["mp1"]["t_" + label], atol=1e-12)
def template_cvs_td2(self, case):
refmpcvs = cache.reference_data[case]["cvs-mp"]
for label in ["o1o1v1v1", "o1o2v1v1", "o2o2v1v1"]:
if "td_" + label in refmpcvs["mp2"]:
assert_allclose(self.mp_cvs[case].td2(label).to_ndarray(),
refmpcvs["mp2"]["td_" + label], atol=1e-12)
def template_cvs_mp2_density_mo(self, case):
refmpcvs = cache.reference_data[case]["cvs-mp"]
mp2diff = self.mp_cvs[case].mp2_diffdm
assert mp2diff.is_symmetric
for label in ["o1o1", "o2o1", "o1v1", "o2o2", "o2v1", "v1v1"]:
assert_allclose(mp2diff[label].to_ndarray(),
refmpcvs["mp2"]["dm_" + label], atol=1e-12)
def template_cvs_mp2_density_ao(self, case):
refmpcvs = cache.reference_data[case]["cvs-mp"]
refmp = cache.reference_data[case]["mp"]
mp2diff = self.mp_cvs[case].mp2_diffdm
reference_state = self.mp_cvs[case].reference_state
dm_α, dm_β = mp2diff.to_ao_basis(reference_state)
assert_allclose(dm_α.to_ndarray(),
refmpcvs["mp2"]["dm_bb_a"], atol=1e-12)
assert_allclose(dm_β.to_ndarray(),
refmpcvs["mp2"]["dm_bb_b"], atol=1e-12)
# CVS MP(2) densities in AOs should be equal to the non-CVS one
assert_allclose(dm_α.to_ndarray(), refmp["mp2"]["dm_bb_a"], atol=1e-12)
assert_allclose(dm_β.to_ndarray(), refmp["mp2"]["dm_bb_b"], atol=1e-12)