<reponame>1QB-Information-Technologies/openqemist
#   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.

"""
Test the construction of orbital list (from atom list) for DMET calculation
"""

import unittest
from pyscf import gto

from openqemist.problem_decomposition.dmet._helpers.dmet_fragment import dmet_fragment_constructor

class TestFragments(unittest.TestCase):
    """ Generate the orbital list """

    def test_orbital_list_construction(self):

        # Initialize Molecule object with PySCF and input
        mol = gto.Mole()
        mol.atom = """
            C 0.94764 -0.02227  0.05901
            H 0.58322  0.35937 -0.89984
            H 0.54862  0.61702  0.85300
            H 0.54780 -1.03196  0.19694
            C 2.46782 -0.03097  0.07887
            H 2.83564  0.98716 -0.09384
            H 2.83464 -0.65291 -0.74596
            C 3.00694 -0.55965  1.40773
            H 2.63295 -1.57673  1.57731
            H 2.63329  0.06314  2.22967
            C 4.53625 -0.56666  1.42449
            H 4.91031  0.45032  1.25453
            H 4.90978 -1.19011  0.60302
            C 5.07544 -1.09527  2.75473
            H 4.70164 -2.11240  2.92450
            H 4.70170 -0.47206  3.57629
            C 6.60476 -1.10212  2.77147
            H 6.97868 -0.08532  2.60009
            H 6.97839 -1.72629  1.95057
            C 7.14410 -1.62861  4.10112
            H 6.77776 -2.64712  4.27473
            H 6.77598 -1.00636  4.92513
            C 8.66428 -1.63508  4.12154
            H 9.06449 -2.27473  3.32841
            H 9.02896 -2.01514  5.08095
            H 9.06273 -0.62500  3.98256"""

        mol.basis = "3-21g"
        mol.charge = 0
        mol.spin = 0
        mol.build()

        # Determine the number of atoms for each fragment
        fragment_atom = [4,3,3,3,3,3,3,4]

        # Test the construction of orbitals lists
        orb_list, orb_list2, atom_list2 = dmet_fragment_constructor(mol, fragment_atom, 1)
        self.assertEqual(atom_list2, [7, 6, 6, 7], "The orbital list (number per fragment) does not agree")
        self.assertEqual(orb_list, [28,26,26,28], "The orbital list (number per fragment) does not agree")
        self.assertEqual(orb_list2, [[0,28],[28,54],[54,80],[80,108]], "The min max list does not agree")

if __name__ == "__main__":
    unittest.main()

#   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.

"""
Test the construction of orbital list (from atom list) for DMET calculation
"""

import unittest
from pyscf import gto

from openqemist.problem_decomposition.dmet._helpers.dmet_fragment import dmet_fragment_constructor

class TestFragments(unittest.TestCase):
    """ Generate the orbital list """

    def test_orbital_list_construction(self):

        # Initialize Molecule object with PySCF and input
        mol = gto.Mole()
        mol.atom = """
            C 0.94764 -0.02227  0.05901
            H 0.58322  0.35937 -0.89984
            H 0.54862  0.61702  0.85300
            H 0.54780 -1.03196  0.19694
            C 2.46782 -0.03097  0.07887
            H 2.83564  0.98716 -0.09384
            H 2.83464 -0.65291 -0.74596
            C 3.00694 -0.55965  1.40773
            H 2.63295 -1.57673  1.57731
            H 2.63329  0.06314  2.22967
            C 4.53625 -0.56666  1.42449
            H 4.91031  0.45032  1.25453
            H 4.90978 -1.19011  0.60302
            C 5.07544 -1.09527  2.75473
            H 4.70164 -2.11240  2.92450
            H 4.70170 -0.47206  3.57629
            C 6.60476 -1.10212  2.77147
            H 6.97868 -0.08532  2.60009
            H 6.97839 -1.72629  1.95057
            C 7.14410 -1.62861  4.10112
            H 6.77776 -2.64712  4.27473
            H 6.77598 -1.00636  4.92513
            C 8.66428 -1.63508  4.12154
            H 9.06449 -2.27473  3.32841
            H 9.02896 -2.01514  5.08095
            H 9.06273 -0.62500  3.98256"""

        mol.basis = "3-21g"
        mol.charge = 0
        mol.spin = 0
        mol.build()

        # Determine the number of atoms for each fragment
        fragment_atom = [4,3,3,3,3,3,3,4]

        # Test the construction of orbitals lists
        orb_list, orb_list2, atom_list2 = dmet_fragment_constructor(mol, fragment_atom, 1)
        self.assertEqual(atom_list2, [7, 6, 6, 7], "The orbital list (number per fragment) does not agree")
        self.assertEqual(orb_list, [28,26,26,28], "The orbital list (number per fragment) does not agree")
        self.assertEqual(orb_list2, [[0,28],[28,54],[54,80],[80,108]], "The min max list does not agree")

if __name__ == "__main__":
    unittest.main()
#   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. Test the construction of orbital list (from atom list) for DMET calculation Generate the orbital list # Initialize Molecule object with PySCF and input C 0.94764 -0.02227  0.05901             H 0.58322  0.35937 -0.89984             H 0.54862  0.61702  0.85300             H 0.54780 -1.03196  0.19694             C 2.46782 -0.03097  0.07887             H 2.83564  0.98716 -0.09384             H 2.83464 -0.65291 -0.74596             C 3.00694 -0.55965  1.40773             H 2.63295 -1.57673  1.57731             H 2.63329  0.06314  2.22967             C 4.53625 -0.56666  1.42449             H 4.91031  0.45032  1.25453             H 4.90978 -1.19011  0.60302             C 5.07544 -1.09527  2.75473             H 4.70164 -2.11240  2.92450             H 4.70170 -0.47206  3.57629             C 6.60476 -1.10212  2.77147             H 6.97868 -0.08532  2.60009             H 6.97839 -1.72629  1.95057             C 7.14410 -1.62861  4.10112             H 6.77776 -2.64712  4.27473             H 6.77598 -1.00636  4.92513             C 8.66428 -1.63508  4.12154             H 9.06449 -2.27473  3.32841             H 9.02896 -2.01514  5.08095             H 9.06273 -0.62500  3.98256 # Determine the number of atoms for each fragment # Test the construction of orbitals lists