# IODATA is an input and output module for quantum chemistry.
# Copyright (C) 2011-2019 The IODATA Development Team
#
# This file is part of IODATA.
#
# IODATA 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.
#
# IODATA 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 this program; if not, see <http://www.gnu.org/licenses/>
# --
"""Test iodata.formats.fcidump module."""
import os
import numpy as np
from numpy.testing import assert_equal, assert_allclose
from ..api import load_one, dump_one
try:
from importlib_resources import as_file, files
except ImportError:
from importlib.resources import as_file, files
[docs]def test_load_fcidump_psi4_h2():
with as_file(files("iodata.test.data").joinpath("FCIDUMP.psi4.h2")) as fn:
mol = load_one(str(fn))
assert_allclose(mol.core_energy, 0.7151043364864863E+00)
assert_equal(mol.nelec, 2)
assert_equal(mol.spinpol, 0)
core_mo = mol.one_ints['core_mo']
assert_equal(core_mo.shape, (10, 10))
assert_allclose(core_mo[0, 0], -0.1251399119550580E+01)
assert_allclose(core_mo[2, 1], 0.9292454365115077E-01)
assert_allclose(core_mo[1, 2], 0.9292454365115077E-01)
assert_allclose(core_mo[9, 9], 0.9035054979531029E+00)
two_mo = mol.two_ints['two_mo']
assert_allclose(two_mo.shape, (10, 10, 10, 10))
assert_allclose(two_mo[0, 0, 0, 0], 0.6589928924251115E+00)
# Check physicist's notation and symmetry
assert_allclose(two_mo[6, 1, 5, 0], 0.5335846565304321E-01)
assert_allclose(two_mo[5, 1, 6, 0], 0.5335846565304321E-01)
assert_allclose(two_mo[6, 0, 5, 1], 0.5335846565304321E-01)
assert_allclose(two_mo[5, 0, 6, 1], 0.5335846565304321E-01)
assert_allclose(two_mo[1, 6, 0, 5], 0.5335846565304321E-01)
assert_allclose(two_mo[1, 5, 0, 6], 0.5335846565304321E-01)
assert_allclose(two_mo[0, 6, 1, 5], 0.5335846565304321E-01)
assert_allclose(two_mo[0, 5, 1, 6], 0.5335846565304321E-01)
assert_allclose(two_mo[9, 9, 9, 9], 0.6273759381091796E+00)
[docs]def test_load_fcidump_molpro_h2():
with as_file(files("iodata.test.data").joinpath("FCIDUMP.molpro.h2")) as fn:
mol = load_one(str(fn))
assert_allclose(mol.core_energy, 0.7151043364864863E+00)
assert_equal(mol.nelec, 2)
assert_equal(mol.spinpol, 0)
core_mo = mol.one_ints['core_mo']
assert_equal(core_mo.shape, (4, 4))
assert_allclose(core_mo[0, 0], -0.1245406261597530E+01)
assert_allclose(core_mo[0, 1], -0.1666402467335385E+00)
assert_allclose(core_mo[1, 0], -0.1666402467335385E+00)
assert_allclose(core_mo[3, 3], 0.3216193420753873E+00)
two_mo = mol.two_ints['two_mo']
assert_allclose(two_mo.shape, (4, 4, 4, 4))
assert_allclose(two_mo[0, 0, 0, 0], 0.6527679278914691E+00)
# Check physicist's notation and symmetry
assert_allclose(two_mo[3, 0, 2, 1], 0.7756042287284058E-01)
assert_allclose(two_mo[2, 0, 3, 1], 0.7756042287284058E-01)
assert_allclose(two_mo[3, 1, 2, 0], 0.7756042287284058E-01)
assert_allclose(two_mo[2, 1, 3, 0], 0.7756042287284058E-01)
assert_allclose(two_mo[0, 3, 1, 2], 0.7756042287284058E-01)
assert_allclose(two_mo[0, 2, 1, 3], 0.7756042287284058E-01)
assert_allclose(two_mo[1, 3, 0, 2], 0.7756042287284058E-01)
assert_allclose(two_mo[1, 2, 0, 3], 0.7756042287284058E-01)
assert_allclose(two_mo[3, 3, 3, 3], 0.7484308847738417E+00)
[docs]def test_dump_load_fcidimp_consistency_ao(tmpdir):
# Setup IOData
with as_file(files("iodata.test.data").joinpath("water.xyz")) as fn:
mol0 = load_one(str(fn))
mol0.nelec = 10
mol0.spinpol = 0
with as_file(files("iodata.test.data").joinpath("psi4_h2_one.npy")) as fn:
mol0.one_ints = {'core_mo': np.load(str(fn))}
with as_file(files("iodata.test.data").joinpath("psi4_h2_two.npy")) as fn:
mol0.two_ints = {'two_mo': np.load(str(fn))}
# Dump to a file and load it again
fn_tmp = os.path.join(tmpdir, 'FCIDUMP')
dump_one(mol0, fn_tmp)
mol1 = load_one(fn_tmp)
# Compare results
assert_equal(mol0.nelec, mol1.nelec)
assert_equal(mol0.spinpol, mol1.spinpol)
assert_allclose(mol0.one_ints['core_mo'], mol1.one_ints['core_mo'])
assert_allclose(mol0.two_ints['two_mo'], mol1.two_ints['two_mo'])