Source code for openqemist.tests.problem_decomposition.dmet.test_dmet_orbitals

#   Copyright 2019 1QBit
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#       http://www.apache.org/licenses/LICENSE-2.0
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"""
Test the construction of localized orbitals for DMET calculation
"""

import unittest
from openqemist.problem_decomposition.dmet._helpers.dmet_orbitals import dmet_orbitals
from openqemist.problem_decomposition.electron_localization import iao_localization
from pyscf import gto, scf
import numpy as np

[docs]def get_file_path_stub(): """ Gets the path of the test files from anywhere in the test tree." The direcory structure should be $SOMETHING/openqemist/openqemist/tests/$SOMETHINGELSE so we trim after "tests", then add the path to the results files so we can run the tests from anywhere in the tree.""" import os cwd = os.getcwd() tests_root = cwd[0:cwd.find("tests") + 5] return tests_root + "/problem_decomposition/dmet/"
[docs]class TestDMETorbitals(unittest.TestCase): """ Generate the localized orbitals employing IAOs """
[docs] def test_orbital_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(verbose=0) mf = scf.RHF(mol) mf.scf() dmet_orbs = dmet_orbitals(mol, mf, range(mol.nao_nr()), iao_localization) dmet_orbitals_ref = np.loadtxt(get_file_path_stub() + 'test_dmet_orbitals.txt') # Test the construction of IAOs for index, value_ref in np.ndenumerate(dmet_orbitals_ref): self.assertAlmostEqual(value_ref, dmet_orbs.localized_mo[index], msg='DMET orbs error at index ' + str(index), delta=1e-6)
if __name__ == "__main__": unittest.main()