# Copyright 2019 1QBit
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import unittest
from pyscf import gto, scf
from openqemist.electronic_structure_solvers import CCSDSolver
H2 = """
H 0.00 0.00 0.0
H 0.00 0.00 0.74137727
"""
Be = """Be 0.0 0.0 0.0"""
[docs]class CCSDSolverTest(unittest.TestCase):
[docs] def test_h2_no_mf(self):
""" Test the CCSDSolver against result from reference implementation with
mean field not calculated."""
mol = gto.Mole()
mol.atom = H2
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = CCSDSolver()
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -1.1478300596229851, places=8)
#TODO: test RDM here
[docs] def test_h2_with_mf(self):
""" Test the CCSDSolver against result from reference implementation with
mean field calculated and passed in."""
mol = gto.Mole()
mol.atom = H2
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
mf = scf.RHF(mol)
mf.verbose = 0
mf.scf()
solver = CCSDSolver()
energy = solver.simulate(mol, mf)
self.assertAlmostEqual(energy, -1.1478300596229851, places=8)
#TODO: test RDM here
[docs] def test_be_no_mf(self):
""" Test the CCSDSolver against result from reference implementation with
mean field not calculated."""
mol = gto.Mole()
mol.atom = Be
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
solver = CCSDSolver()
energy = solver.simulate(mol)
self.assertAlmostEqual(energy, -14.531416589890926, places=8)
#TODO: test RDM here
[docs] def test_be_with_mf(self):
""" Test the CCSDSolver against result from reference implementation with
mean field calculated and passed in."""
mol = gto.Mole()
mol.atom = Be
mol.basis = "3-21g"
mol.charge = 0
mol.spin = 0
mol.build()
mf = scf.RHF(mol)
mf.verbose = 0
mf.scf()
solver = CCSDSolver()
energy = solver.simulate(mol, mf)
self.assertAlmostEqual(energy, -14.531416589890926, places=8)
#TODO: test RDM here
[docs] def test_get_rdm_without_simulate(self):
"""Test that the runtime error is raised when user calls get RDM without
first running a simulation."""
solver = CCSDSolver()
self.assertRaises(RuntimeError, solver.get_rdm);
if __name__ == "__main__":
unittest.main()